MassBank Record: MSBNK-RIKEN_IMS-LQB00731
ACCESSION: MSBNK-RIKEN_IMS-LQB00731
RECORD_TITLE: PS 42:10; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse spleen; TwoDicalId=479; MgfFile=160729_spleen_DHA_12_Neg_never; MgfId=714
CH$NAME: PS 42:10
CH$COMPOUND_CLASS: PS
CH$FORMULA: C48H74NO10P
CH$EXACT_MASS: 855.505032
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,34,36,44-45H,3-4,9-10,15-16,21,23,26,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-
CH$LINK: INCHIKEY
WXLDEVYPZQFZLE-GGLIIMCGSA-N
CH$LINK: PUBCHEM
CID:138292917
AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.073263
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 854.5099
PK$SPLASH: splash10-001i-0192500250-74bec177ab6d7c6cfcfa
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
78.957 91 28
97.029 65 20
121.062 60 18
140.011 70 21
152.988 101 31
153.0 91 28
162.065 80 24
196.034 234 72
196.044 102 31
214.05 60 18
225.179 63 19
225.193 131 40
255.164 80 24
255.183 80 24
255.23 70 21
269.243 91 28
283.263 3225 999
293.191 55 17
295.204 53 16
301.179 33 10
303.227 207 64
311.204 203 62
327.228 387 119
337.183 90 27
355.183 110 34
373.2 163 50
439.217 110 34
457.238 50 15
463.221 347 107
480.302 1148 355
480.322 639 198
481.238 144 44
564.349 20 6
570.251 20 6
599.245 20 6
602.348 30 9
767.414 50 15
767.44 143 44
767.465 602 186
767.503 173 53
767.529 50 15
820.542 40 12
836.467 81 25
836.496 173 53
836.513 203 62
836.528 91 28
836.567 70 21
854.454 152 47
854.483 427 132
854.511 856 265
854.544 132 40
854.586 110 34
855.468 37 11
855.524 101 31
//