ACCESSION: MSBNK-RIKEN_IMS-LQB00165
RECORD_TITLE: PC 42:7; 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 heart; TwoDicalId=440; MgfFile=160902_Heart_DHA_Neg_12; MgfId=1087

CH$NAME: PC 42:7
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₅₀H₈₆NO₈P
CH$EXACT_MASS: 859.609102
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,33-31-,39-37-
CH$LINK: INCHIKEY FYVDGOCCFDKYOR-GXLBXUGMSA-N
CH$LINK: PUBCHEM CID:138157361

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 10.06976
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 918.618

PK$SPLASH: splash10-0006-0015000091-a4eba000b9e176a91478
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  177.164 11 8
  224.07 20 15
  229.197 25 19
  261.945 10 7
  283.243 191 149
  285.259 15 11
  309.279 291 228
  327.232 494 387
  516.336 20 15
  534.293 15 11
  534.338 20 15
  534.354 85 66
  773.482 10 7
  833.596 11 8
  844.583 1274 999
  844.644 30 23
  844.661 15 11
  859.568 15 11
  918.623 161 126
  918.646 45 35
//