ACCESSION: MSBNK-RIKEN_IMS-LQB00123
RECORD_TITLE: PC 36:6; 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=168; MgfFile=160824_Liver_EPA_Neg_09; MgfId=420

CH$NAME: PC 36:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₇₆NO₈P
CH$EXACT_MASS: 777.530852
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,29,31,42H,6-7,9,11-13,15,18,22,24,26-28,30,32-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-,31-29-
CH$LINK: INCHIKEY IITWSVMUNFGFQI-MPAQOSGJSA-N
CH$LINK: PUBCHEM CID:138177268

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 8.462694
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 836.5422

PK$SPLASH: splash10-0ik9-0023000900-fbab1c92911a4821078c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  168.045 41 10
  203.182 70 18
  223.169 40 10
  224.07 40 10
  253.195 61 15
  253.217 1182 309
  253.242 60 15
  257.224 328 85
  257.234 132 34
  301.216 2468 645
  460.271 71 18
  478.289 410 107
  508.271 63 16
  526.277 73 19
  691.462 20 5
  710.992 21 5
  760.067 31 8
  762.479 1498 392
  762.507 3821 999
  762.538 429 112
  777.458 101 26
  836.499 112 29
  836.532 142 37
  836.55 163 42
  836.586 40 10
//