ACCESSION: MSBNK-RIKEN_IMS-LQB00107
RECORD_TITLE: PC 34:3; 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 muscle; TwoDicalId=150; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=755

CH$NAME: PC 34:3
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₇₈NO₈P
CH$EXACT_MASS: 755.546502
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-
CH$LINK: INCHIKEY JMAYDGBZRHQJAT-XSMZTDTHSA-N
CH$LINK: PUBCHEM CID:10771393

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 8.912923
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 814.5613

PK$SPLASH: splash10-0a4l-0090000500-c4f3f3019d5df9fd8ad7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  168.042 141 10
  224.068 254 19
  227.2 156 11
  242.084 40 2
  251.2 100 7
  253.22 500 37
  254.438 97 7
  255.232 13362 999
  259.211 41 3
  276.346 42 3
  277.217 4792 358
  279.231 1094 81
  281.247 70 5
  301.216 20 1
  305.245 530 39
  305.271 30 2
  327.24 20 1
  406.263 20 1
  412.296 20 1
  413.207 40 2
  419.211 20 1
  434.27 20 1
  452.268 30 2
  462.251 20 1
  462.295 110 8
  478.299 60 4
  480.311 192 14
  484.272 102 7
  484.299 60 4
  502.256 40 2
  502.287 674 50
  502.311 235 17
  504.307 20 1
  695.467 20 1
  727.505 20 1
  736.57 20 1
  737.871 21 1
  738.181 94 7
  740.434 50 3
  740.521 12856 962
  740.666 20 1
  755.461 111 8
  755.489 92 6
  764.477 40 2
  814.499 90 6
  814.54 531 39
  814.56 469 35
  814.589 277 20
//