ACCESSION: MSBNK-RIKEN_IMS-LQB00087
RECORD_TITLE: PC 32:2; LC-ESI-QTOF; MS2
DATE: 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=293; MgfFile=160729_spleen_EPA_06_Neg; MgfId=654

CH$NAME: PC 32:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₀H₇₆NO₈P
CH$EXACT_MASS: 730.0229999999999
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-
CH$LINK: INCHIKEY IWXJKHSPEQSQMD-YPRCPECBSA-N
CH$LINK: PUBCHEM CID:15151380

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 8.67962
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 788.5428

PK$SPLASH: splash10-01t9-0090000600-58e774c1c24cba886cc6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  168.041 100 18
  224.068 214 38
  225.184 37 6
  227.2 3002 543
  253.217 1519 274
  255.233 121 21
  279.232 5524 999
  280.238 30 5
  281.245 81 14
  282.249 11 1
  283.264 114 20
  307.247 20 3
  327.243 20 3
  418.243 33 5
  419.234 30 5
  434.264 101 18
  452.277 316 57
  478.286 60 10
  486.287 63 11
  504.305 103 18
  556.716 32 5
  643.435 30 5
  701.508 162 29
  712.254 53 9
  712.445 21 3
  713.492 20 3
  714.469 806 145
  714.512 5517 998
  729.493 61 11
  738.521 31 5
  788.483 61 11
  788.51 111 20
  788.544 325 58
  788.58 91 16
//