Accession:ATH61n07412
Date, Time:16-Dec-2008, 04:57:37
Source file name:sheath_neg_LM47_12.TXT_2
Scan number:18
Retention time:1.067
Precursor ion m/z:436.0411
Precursor ion +0:436.04111973
Precursor ion +1:437.05391
Precursor ion +2:438.04358

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

74.9955 485
79.9620 147
95.9552 1260
96.9633 1561
97.9539 96
98.9603 92
178.0210 466
259.0159 74
372.0475 546
373.0496 73
421.0226 69
436.0411 2296
437.0489 405
438.0419 483
439.0426 69

Processed MS/MS spectrum
m/z int(cps)
95.9552 1260
96.9633 1561
97.9539 96
98.9603 92
178.0210 466
259.0159 74
372.0475 546
373.0496 73


Raw MS/MS spectrum (Spectrum data)
m/z int(cps)
439.0426(3),438.0419(21),437.0489(17),436.0411(100),421.0226(3),373.0496(3),372.0475(23),259.0159(3),178.0210(20),98.9603(4),97.9539(4),96.9633(67),95.9552(54),79.9620(6),74.9955(21), (0),
KNApSAcK Search for Precursor: Delta(threshold)= 0.01 Da
prec: 436.0411, Calced for deprotonated molecule [M-H]-
KNApSAcK candidate(s)
C12H23NO10S3, MW=437.0484 MW incl. adduct=436.0405, delta=-0.0005:
4-Methylsulfinylbutyl glucosinolate;Glucoraphanin; C12H23NO10S3; C12H23NO9S3+O; C12H23NO11S3-O; C11H21NO9S3+CH2O;
C15H19NO10S2, MW=437.045 MW incl. adduct=436.0372, delta=-0.0038:
C15H19NO11S2-O;

Molecular formula search for Precursor: Delta(threshold)= 0.01 Da, with CHON
prec: 436.0411, Calced for deprotonated molecule [M-H]-
exactmass2/437.txt -1.00782
Hit 29 formula
# 1:C20H11N3O9 MW:437.0495 Ion:436.0417 Delta:+0.0006
# 2:C18H9N6O8 MW:437.0481 Ion:436.0403 Delta:+0.0007
# 3:C32H7N1O2 MW:437.0476 Ion:436.0398 Delta:+0.0012
# 4:C21H7N7O5 MW:437.0508 Ion:436.0430 Delta:+0.0019
# 5:C22H13O10 MW:437.0508 Ion:436.0430 Delta:+0.0019
# 6:C17H13N2O12 MW:437.0468 Ion:436.0390 Delta:+0.0020
# 7:C30H5N4O1 MW:437.0463 Ion:436.0385 Delta:+0.0025
# 8:C23H9N4O6 MW:437.0522 Ion:436.0444 Delta:+0.0032
# 9:C15H11N5O11 MW:437.0455 Ion:436.0377 Delta:+0.0034
#10:C29H9O5 MW:437.0449 Ion:436.0371 Delta:+0.0039

Molecular Formula and KNApSAcK Search for fragments: Delta(threshold)= 0.01 Da, with CHON
Target: m/z 95.9552
No hit to Molecular formula
Target: m/z 96.9633
No hit to Molecular formula
Target: m/z 97.9539
No hit to Molecular formula
Target: m/z 98.9603
No hit to Molecular formula
Target: m/z 178.0210
Hit 1 formula
# 1:C9H6O4 MW:178.0266 Obsd:178.0210 Delta:+0.0056
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C5H10NO4P, MW=179.0347 MW incl. adduct=178.0269, delta=0.0059:
C5H12NO5P-H2O;

Target: m/z 259.0159
Hit 4 formula
# 1:C20H3O1 MW:259.0183 Obsd:259.0159 Delta:+0.0024
# 2:C8H7N2O8 MW:259.0202 Obsd:259.0159 Delta:+0.0043
# 3:C9H7O9 MW:259.0090 Obsd:259.0159 Delta:-0.0068
# 4:C13H7O6 MW:259.0242 Obsd:259.0159 Delta:+0.0083
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C6H13O9P, MW=260.0297 MW incl. adduct=259.0218, delta=0.0059:
D-Fructose 6-phosphate, D-Glucose 6-phosphate, D-Mannose 6-phosphate, D-Mannose 1-phosphate, alpha-D-Galactose 1-phosphate, alpha-D-Glucose 1-phosphate, D-myo-Inositol 1-phosphate, beta-D-Fructose 6-phosphate, beta-D-Glucopyranosyl-1-phosphate, Sorbose 1-p
C13H8O6, MW=260.032 MW incl. adduct=259.0242, delta=0.0083:
Demethylbellidifolin, Norathyriol, Norswertianin; C13H8O6; C13H8O5+O;

Target: m/z 372.0475
Hit 27 formula
# 1:C17H6N7O4 MW:372.0481 Obsd:372.0475 Delta:+0.0005
# 2:C18H12O9 MW:372.0481 Obsd:372.0475 Delta:+0.0005
# 3:C16H10N3O8 MW:372.0467 Obsd:372.0475 Delta:-0.0008
# 4:C19H8N4O5 MW:372.0494 Obsd:372.0475 Delta:+0.0018
# 5:C14H8N6O7 MW:372.0454 Obsd:372.0475 Delta:-0.0021
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C11H19NO9S2, MW=373.0501 MW incl. adduct=372.0423, delta=-0.0051:
3-Butenylglucosinolate;Gluconapin, 2-Methyl-2-propenyl glucosinolate; C11H19NO9S2; C11H19NO10S2-O; C11H21NO10S2-H2O;

Target: m/z 373.0496
Hit 24 formula
# 1:C10H15N1O14 MW:373.0492 Obsd:373.0496 Delta:-0.0004
# 2:C9H9N8O9 MW:373.0492 Obsd:373.0496 Delta:-0.0004
# 3:C25H9O4 MW:373.0500 Obsd:373.0496 Delta:+0.0004
# 4:C23H7N3O3 MW:373.0487 Obsd:373.0496 Delta:-0.0009
# 5:C11H11N5O10 MW:373.0505 Obsd:373.0496 Delta:+0.0009
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C18H14O9, MW=374.0637 MW incl. adduct=373.0559, delta=0.0063:
Gossypetin 7-methyl ether 8-acetate, Melinervin, Paeciloquinone D;(+/-)-9,10-Dihydro-1,3,6,8-tetrahydroxy-alpha-(2-hydroxyethyl)-9,10-dioxo-2-anthraceneacetic acid; C18H14O9; C18H14O8+O; C17H12O8+CH2O; C18H16O10-H2O;


Molecular Formula and KNApSAcK Search for neutral losses: Delta= 0.01 Da, with CHON
Target: 436.0411 <=> 373.0496, Netral loss 62.9914
Hit 1 formula
# 1:H1N1O3 MW:62.9956 Obsd:62.9914 Delta:+0.0042
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 436.0411 <=> 372.0475, Netral loss 63.9935
Hit 2 formula
# 1:C4O1 MW:63.9949 Obsd:63.9935 Delta:+0.0014
# 2:H2N1O3 MW:64.0034 Obsd:63.9935 Delta:+0.0099
KNApSAcK candidate(s): Delta= 0.01 Da
CH4OS, MW=63.9982, delta=0.0047:
CH4S+O;

Target: 436.0411 <=> 259.0159, Netral loss 177.0251
No hit to Molecular formula
Target: 436.0411 <=> 178.0210, Netral loss 258.02
Hit 6 formula
# 1:C13H6O6 MW:258.0164 Obsd:258.0200 Delta:-0.0036
# 2:C7H6N4O7 MW:258.0236 Obsd:258.0200 Delta:+0.0036
# 3:C9H8N1O8 MW:258.0249 Obsd:258.0200 Delta:+0.0049
# 4:C8H6N2O8 MW:258.0124 Obsd:258.0200 Delta:-0.0075
# 5:C12H6N2O5 MW:258.0276 Obsd:258.0200 Delta:+0.0076
KNApSAcK candidate(s): Delta= 0.01 Da
C1