ACCESSION: MSBNK-RIKEN_IMS-LQB00095
RECORD_TITLE: PC 35:4; 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 small intestine; TwoDicalId=586; MgfFile=160907_Small_Intestine_AA_Neg_18; MgfId=1026

CH$NAME: PC 35:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.0719999999999
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,41H,6-7,9,11-13,15,17-19,22,25-40H2,1-5H3/b10-8-,16-14-,21-20-,24-23-
CH$LINK: INCHIKEY JSXZJOMDSXRJMT-LTFXTMEVSA-N
CH$LINK: PUBCHEM CID:138188911

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 8.968454
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 826.5599

PK$SPLASH: splash10-0udi-0035000910-9bb04a031e23621ad26c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  205.196 30 15
  224.068 61 32
  241.215 539 284
  259.243 91 47
  279.235 71 37
  283.263 50 26
  289.214 51 26
  303.232 1305 687
  304.234 50 26
  448.29 20 10
  466.286 141 74
  486.296 20 10
  714.569 20 10
  744.547 31 16
  752.516 1897 999
  766.5 104 54
  766.551 73 38
  826.552 356 187
//