ACCESSION: MSBNK-RIKEN_IMS-LQB00155
RECORD_TITLE: PC 36:5; 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 liver; TwoDicalId=309; MgfFile=160824_Liver_EPA_Neg_10; MgfId=479

CH$NAME: PC 36:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₇₈NO₈P
CH$EXACT_MASS: 779.546502
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,42H,6-8,10,12-13,18-19,24-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-
CH$LINK: INCHIKEY HZGAVPNEGHQJID-OFWSBFIXSA-N
CH$LINK: PUBCHEM CID:25244746

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 8.60985
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$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 838.5557

PK$SPLASH: splash10-01t9-0090000700-4e8a54bc780747d45661
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  168.042 80 32
  224.07 40 16
  227.208 20 8
  253.228 20 8
  255.229 30 12
  277.217 804 331
  278.218 21 8
  279.208 93 38
  279.232 2426 999
  281.253 20 8
  300.205 20 8
  301.216 30 12
  303.231 50 20
  327.209 20 8
  478.285 20 8
  480.314 20 8
  484.279 20 8
  486.282 40 16
  502.266 30 12
  502.293 72 29
  504.297 43 17
  748.509 21 8
  751.515 41 16
  763.502 23 9
  764.485 764 314
  764.521 1416 583
  764.548 547 225
  779.471 50 20
  838.523 91 37
  838.558 164 67
  838.605 90 37
//