Accession:ATH13p00561
Date, Time:18-Nov-2008, 18:05:36
Source file name:seed_pos_01.TXT_4
Scan number:16
Retention time:0.897
Precursor ion m/z:127.0406
Precursor ion +0:127.0406112
Precursor ion +1:128.03924
Precursor ion +2:129.06588

Raw MS/MS spectrum
m/z int(cps)

53.0444 7
69.0345 164
81.0352 79
83.0130 6
85.0305 9
97.0299 49
99.0460 34
109.0269 90
127.0406 67

Processed MS/MS spectrum
m/z int(cps)
81.0352 79
83.0130 6
85.0305 9
97.0299 49
99.0460 34
109.0269 90


Raw MS/MS spectrum (Spectrum data)
m/z int(cps)
127.0406(40),109.0269(54),99.0460(20),97.0299(29),85.0305(5),83.0130(3),81.0352(48),69.0345(100),53.0444(4), (0),
KNApSAcK Search for Precursor: Delta(threshold)= 0.01 Da
prec: 127.0406, Calced for protonated molecule [M+H]+
KNApSAcK candidate(s)
C6H6O3, MW=126.0316 MW incl. adduct=127.0395, delta=-0.001:
Phloroglucinol, Pyrogallol; C6H6O3; C6H6O2+O; C6H6O4-O; C5H4O2+CH2O; C6H8O4-H2O;

Molecular formula search for Precursor: Delta(threshold)= 0.01 Da, with CHON
prec: 127.0406, Calced for protonated molecule [M+H]+
exactmass2/126.txt 1.00782
Hit 4 formula
# 1:C6H6O3 MW:126.0316 Ion:127.0394 Delta:+0.0010
# 2:C4H4N3O2 MW:126.0303 Ion:127.0381 Delta:+0.0024
# 3:C1H6N2O5 MW:126.0276 Ion:127.0354 Delta:+0.0051
# 4:C2H8N1O5 MW:126.0402 Ion:127.0480 Delta:+0.0074

Molecular Formula and KNApSAcK Search for fragments: Delta(threshold)= 0.01 Da, with CHON
Target: m/z 81.0352
Hit 4 formula
# 1:C5H5O1 MW:81.0340 Obsd:81.0352 Delta:-0.0011
# 2:C3H3N3 MW:81.0326 Obsd:81.0352 Delta:-0.0026
# 3:H5N2O3 MW:81.0300 Obsd:81.0352 Delta:-0.0052
# 4:C1H7N1O3 MW:81.0425 Obsd:81.0352 Delta:+0.0073
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C5H4O, MW=80.0262 MW incl. adduct=81.034, delta=-0.0011:
C5H4O2-O;

Target: m/z 83.0130
Hit 3 formula
# 1:C4H3O2 MW:83.0133 Obsd:83.0130 Delta:+0.0002
# 2:C2H1N3O1 MW:83.0119 Obsd:83.0130 Delta:-0.0011
# 3:H5N1O4 MW:83.0218 Obsd:83.0130 Delta:+0.0087
No hit to KNApSAcK data: Calced for protonated molecule [M+H]+, Delta= 0.01 Da

Target: m/z 85.0305
Hit 3 formula
# 1:C4H5O2 MW:85.0289 Obsd:85.0305 Delta:-0.0016
# 2:C2H3N3O1 MW:85.0276 Obsd:85.0305 Delta:-0.0028
# 3:C3H5N2O1 MW:85.0401 Obsd:85.0305 Delta:+0.0095
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C4H4O2, MW=84.0211 MW incl. adduct=85.0289, delta=-0.0015:
Penitricin D, Penitricin;Ro 09-0804; C4H4O2; C4H6O3-H2O;

Target: m/z 97.0299
Hit 4 formula
# 1:C5H5O2 MW:97.0289 Obsd:97.0299 Delta:-0.0010
# 2:C3H3N3O1 MW:97.0276 Obsd:97.0299 Delta:-0.0022
# 3:H5N2O4 MW:97.0249 Obsd:97.0299 Delta:-0.0049
# 4:C1H7N1O4 MW:97.0375 Obsd:97.0299 Delta:+0.0075
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C5H4O2, MW=96.0211 MW incl. adduct=97.0289, delta=-0.0009:
Protoanemonin;Protoanemonene; C5H4O2; C5H4O3-O;

Target: m/z 99.0460
Hit 3 formula
# 1:C5H7O2 MW:99.0446 Obsd:99.0460 Delta:-0.0014
# 2:C3H5N3O1 MW:99.0432 Obsd:99.0460 Delta:-0.0028
# 3:C4H7N2O1 MW:99.0558 Obsd:99.0460 Delta:+0.0097
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C5H6O2, MW=98.0367 MW incl. adduct=99.0445, delta=-0.0014:
C5H8O3-H2O;
C4H6N2O, MW=98.048 MW incl. adduct=99.0558, delta=0.0098:
C4H6N2O2-O;

Target: m/z 109.0269
Hit 2 formula
# 1:C4H3N3O1 MW:109.0276 Obsd:109.0269 Delta:+0.0007
# 2:C1H5N2O4 MW:109.0249 Obsd:109.0269 Delta:-0.0019
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C6H4O2, MW=108.0211 MW incl. adduct=109.0289, delta=0.002:
C6H6O3-H2O;


Molecular Formula and KNApSAcK Search for neutral losses: Delta= 0.01 Da, with CHON
Target: 127.0406 <=> 109.0269, Netral loss 18.0137
Hit 1 formula
# 1:H2O1 MW:18.0105 Obsd:18.0137 Delta:-0.0031
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 127.0406 <=> 99.0460, Netral loss 27.9945
Hit 1 formula
# 1:C1O1 MW:27.9949 Obsd:27.9945 Delta:+0.0004
KNApSAcK candidate(s): Delta= 0.01 Da
CO, MW=27.9949, delta=0.0004:
CH2O2-H2O;

Target: 127.0406 <=> 97.0299, Netral loss 30.0107
Hit 1 formula
# 1:C1H2O1 MW:30.0105 Obsd:30.0107 Delta:-0.0001
KNApSAcK candidate(s): Delta= 0.01 Da
CH2O, MW=30.0105, delta=-0.0001:
CH2O2-O;

Target: 127.0406 <=> 85.0305, Netral loss 42.01
Hit 2 formula
# 1:C2H2O1 MW:42.0105 Obsd:42.0100 Delta:+0.0005
# 2:N3 MW:42.0092 Obsd:42.0100 Delta:-0.0007
KNApSAcK candidate(s): Delta= 0.01 Da
C2H2O, MW=42.0105, delta=0.0005:
C2H4O2-H2O;

Target: 127.0406 <=> 83.0130, Netral loss 44.0275
Hit 3 formula
# 1:C2H4O1 MW:44.0262 Obsd:44.0275 Delta:-0.0013
# 2:H2N3 MW:44.0248 Obsd:44.0275 Delta:-0.0027
# 3:C1H4N2 MW:44.0374 Obsd:44.0275 Delta:+0.0098
KNApSAcK candidate(s): Delta= 0.01 Da
C2H4O, MW=44.0262, delta=-0.0012:
Acetaldehyde;Acetic aldehyde; C2H4O; C2H4+O; C2H4O2-O; C2H6O2-H2O;
CH4N2, MW=44.0374, delta=0.0099:
CH4N2O-O;

Target: 127.0406 <=> 81.0352, Netral loss 46.0053
Hit 1 formula
# 1:C1H2O2 MW:46.0054 Obsd:46.0053 Delta:+0.0001
KNApSAcK candidate(s): Delta= 0.01 Da
CH2O2, MW=46.0054, delta=0.0001:
Formic acid; CH2O2;

Target: 109.0269 <=> 99.0460, Netral loss 9.9808
No hit to Molecular formula
Target: 109.0269 <=> 97.0299, Netral loss 11.997
Hit 1 formula
# 1:C1 MW:12.0000 Obsd:11.9970 Delta:+0.0030
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 109.0269 <=> 85.0305, Netral loss 23.9963
Hit 1 formula
# 1:C2 MW:24.0000 Obsd:23.9963 Delta:+0.0036
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 109.0269 <=> 83.0130, Netral loss 26.0138
Hit 1 formula
# 1:C2H2 MW:26.0156 Obsd:26.0138 Delta:+0.0017
KNApSAcK candidate(s): Delta= 0.01 Da
C2H2, MW=26.0156, delta=0.0018:
C2H4O-H2O;

Target: 109.0269 <=> 81.0352, Netral loss 27.9916
Hit 1 formula
# 1:C1O1 MW:27.9949 Obsd:27.9916 Delta:+0.0033
KNApSAcK candidate(s): Delta= 0.01 Da
CO, MW=27.9949, delta=0.0033:
CH2O2-H2O;

Target: 99.0460 <=> 97.0299, Netral loss 2.0161
Hit 1 formula
# 1:H2 MW:2.0156 Obsd:2.0161 Delta:-0.0004
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 99.0460 <=> 85.0305, Netral loss 14.0155
Hit 1 formula
# 1:C1H2 MW:14.0156 Obsd:14.0155 Delta:+0.0000
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 99.0460 <=> 83.0130, Netral loss 16.033
Hit 1 formula
# 1:C1H4 MW:16.0313 Obsd:16.0330 Delta:-0.0016
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 99.0460 <=> 81.0352, Netral loss 18.0108
Hit 1 formula
# 1:H2O1 MW:18.0105 Obsd:18.0108 Delta:-0.0002
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 97.0299 <=> 85.0305, Netral loss 11.9993
Hit 1 formula
# 1:C1 MW:12.0000 Obsd:11.9993 Delta:+0.0007
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 97.0299 <=> 83.0130, Netral loss 14.0168
Hit 1 formula
# 1:C1H2 MW:14.0156 Obsd:14.0168 Delta:-0.0012
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 97.0299 <=> 81.0352, Netral loss 15.9946
Hit 1 formula
# 1:O1 MW:15.9949 Obsd:15.9946 Delta:+0.0002
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 85.0305 <=> 83.0130, Netral loss 2.0174
Hit 1 formula
# 1:H2 MW:2.0156 Obsd:2.0174 Delta:-0.0017
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 85.0305 <=> 81.0352, Netral loss 3.9953
No hit to Molecular formula
Target: 83.0130 <=> 81.0352, Netral loss 1.9778
No hit to Molecular formula
#### End of data ####