ACCESSION: MSBNK-RIKEN_IMS-LQB00163
RECORD_TITLE: PC 39:4; 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=1799; MgfFile=160902_Heart_AA_Neg_18; MgfId=1085

CH$NAME: PC 39:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₇H₈₆NO₈P
CH$EXACT_MASS: 823.609102
CH$SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,45H,6-7,9,11-13,15,17-19,21,23-25,27,29-44H2,1-5H3/b10-8-,16-14-,22-20-,28-26-
CH$LINK: INCHIKEY QUWIPEXOTVGONJ-LGUFLKDESA-N
CH$LINK: PUBCHEM CID:138248063

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 10.7053
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 882.616

PK$SPLASH: splash10-0pb9-0035000090-a6c5971020c352cdb9c8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  168.046 25 21
  196.038 10 8
  224.067 20 17
  259.237 75 65
  259.253 20 17
  283.253 11 9
  284.278 10 8
  297.277 434 377
  303.23 901 782
  327.224 35 30
  329.243 25 21
  330.247 15 13
  331.261 15 13
  457.014 10 8
  464.31 50 43
  486.294 15 13
  486.991 10 8
  487.292 20 17
  490.325 10 8
  504.343 33 28
  510.301 10 8
  522.337 35 30
  522.352 86 74
  774.527 11 9
  800.537 30 26
  800.569 35 30
  808.574 1151 999
  813.498 10 8
  820.593 10 8
  821.574 88 76
  823.522 10 8
  838.539 10 8
  882.503 25 21
  882.564 20 17
  882.621 105 91
//