Accession:ATH11n07164
Date, Time:02-Nov-2008, 10:07:09
Source file name:sheath_neg_19.TXT_2
Scan number:41
Retention time:2.103
Precursor ion m/z:685.172
Precursor ion +0:685.17241
Precursor ion +1:686.1760
Precursor ion +2:687.1790

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

684.6123 3
685.1329 4
685.2178 6

Processed MS/MS spectrum
m/z int(cps)
684.6123 3
685.1329 4


Raw MS/MS spectrum (Spectrum data)
m/z int(cps)
685.2178(100),685.1329(66),684.6123(50), (0),
KNApSAcK Search for Precursor: Delta(threshold)= 0.01 Da
prec: 685.172, Calced for deprotonated molecule [M-H]-
KNApSAcK candidate(s)
C33H34O16, MW=686.1846 MW incl. adduct=685.1768, delta=0.0048:
C33H34O17-O;

Molecular formula search for Precursor: Delta(threshold)= 0.01 Da, with CHON
prec: 685.172, Calced for deprotonated molecule [M-H]-
exactmass2/686.txt -1.00782
Hit 49 formula
# 1:C41H26N4O7 MW:686.1801 Ion:685.1723 Delta:+0.0003
# 2:C26H32N5O17 MW:686.1793 Ion:685.1715 Delta:+0.0005
# 3:C28H34N2O18 MW:686.1806 Ion:685.1728 Delta:+0.0008
# 4:C40H30O11 MW:686.1788 Ion:685.1710 Delta:+0.0010
# 5:C39H24N7O6 MW:686.1788 Ion:685.1710 Delta:+0.0010
# 6:C53H22N2 MW:686.1782 Ion:685.1704 Delta:+0.0015
# 7:C42H22N8O3 MW:686.1814 Ion:685.1736 Delta:+0.0016
# 8:C43H28N1O8 MW:686.1814 Ion:685.1736 Delta:+0.0016
# 9:C25H36N1O21 MW:686.1779 Ion:685.1701 Delta:+0.0018
#10:C24H30N8O16 MW:686.1779 Ion:685.1701 Delta:+0.0018

Molecular Formula and KNApSAcK Search for fragments: Delta(threshold)= 0.01 Da, with CHON
Target: m/z 684.6123
Hit 13 formula
# 1:C39H80N4O5 MW:684.6128 Obsd:684.6123 Delta:+0.0004
# 2:C37H78N7O4 MW:684.6115 Obsd:684.6123 Delta:-0.0008
# 3:C40H76N8O1 MW:684.6142 Obsd:684.6123 Delta:+0.0018
# 4:C41H82N1O6 MW:684.6142 Obsd:684.6123 Delta:+0.0018
# 5:C42H78N5O2 MW:684.6155 Obsd:684.6123 Delta:+0.0031
No hit to KNApSAcK data: Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da

Target: m/z 685.1329
Hit 48 formula
# 1:C50H15N5 MW:685.1327 Obsd:685.1329 Delta:-0.0001
# 2:C37H23N3O11 MW:685.1332 Obsd:685.1329 Delta:+0.0003
# 3:C22H29N4O21 MW:685.1324 Obsd:685.1329 Delta:-0.0004
# 4:C23H25N8O17 MW:685.1337 Obsd:685.1329 Delta:+0.0008
# 5:C24H31N1O22 MW:685.1337 Obsd:685.1329 Delta:+0.0008
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C32H30O17, MW=686.1482 MW incl. adduct=685.1404, delta=0.0075:
C32H30O16+O; C31H28O16+CH2O;
C28H30O20, MW=686.133 MW incl. adduct=685.1252, delta=-0.0076:
C27H28O19+CH2O;


Molecular Formula and KNApSAcK Search for neutral losses: Delta= 0.01 Da, with CHON
Target: 685.172 <=> 685.1329, Netral loss 0.0391
No hit to Molecular formula
Target: 685.172 <=> 684.6123, Netral loss 0.5597
No hit to Molecular formula
Target: 685.1329 <=> 684.6123, Netral loss 0.5205
No hit to Molecular formula
#### End of data ####