ACCESSION: MSBNK-RIKEN_IMS-LQB00475
RECORD_TITLE: PC 34:4; 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 muscle; TwoDicalId=139; MgfFile=160824_Muscle_AA_Neg_18; MgfId=646

CH$NAME: PC 34:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₇₆NO₈P
CH$EXACT_MASS: 754.0449999999998
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,40H,6-7,9,11-13,15,17-18,21,24-39H2,1-5H3/b10-8-,16-14-,20-19-,23-22-
CH$LINK: INCHIKEY BXZPYXMUABUWBT-DRJPRSGJSA-N
CH$LINK: PUBCHEM CID:138131886

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 8.676142
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 812.5445

PK$SPLASH: splash10-0f79-0047100900-78b528d5b9fd4c97b52e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  78.96 30 2
  168.04 194 18
  205.194 122 11
  224.059 81 7
  224.07 122 11
  226.489 63 6
  227.202 3282 316
  249.187 561 54
  255.223 30 2
  259.239 519 50
  281.248 307 29
  301.223 44 4
  302.289 40 3
  303.233 8624 832
  363.198 40 3
  434.266 203 19
  452.26 327 31
  452.274 510 49
  452.298 203 19
  474.262 30 2
  506.301 90 8
  510.306 73 7
  528.302 134 12
  736.172 40 3
  738.438 114 11
  738.507 10363 999
  739.491 40 3
  753.469 132 12
  812.505 152 14
  812.533 327 31
  812.555 264 25
  812.582 132 12
//