ACCESSION: MSBNK-RIKEN_IMS-LQB00508
RECORD_TITLE: PC 36:5; 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=160; MgfFile=160824_Muscle_AA_Neg_19; MgfId=647

CH$NAME: PC 36:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₇₈NO₈P
CH$EXACT_MASS: 779.546502
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO8P/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/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-
CH$LINK: INCHIKEY NJKOHDXHBBUJBZ-LMRIPGBISA-N
CH$LINK: PUBCHEM CID:138219333

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 8.764194
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 838.5593

PK$SPLASH: splash10-0ik9-0036000910-509c78c1ab7e53501d48
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  168.042 100 8
  205.197 145 11
  224.067 163 13
  227.2 132 10
  253.187 83 6
  253.215 3396 277
  259.243 367 30
  259.254 133 10
  277.212 40 3
  283.257 163 13
  285.215 46 3
  302.281 52 4
  303.232 8744 715
  327.233 91 7
  329.244 468 38
  329.274 50 4
  330.243 30 2
  331.261 100 8
  389.211 53 4
  419.253 40 3
  420.25 30 2
  452.272 60 4
  460.259 40 3
  460.281 110 8
  460.308 40 3
  478.293 899 73
  488.276 30 2
  489.27 30 2
  510.287 81 6
  510.308 70 5
  528.284 90 7
  528.324 100 8
  552.338 30 2
  598.459 20 1
  693.468 40 3
  750.507 43 3
  762.116 83 6
  764.446 206 16
  764.52 12228 999
  765.52 91 7
  779.505 122 9
  793.509 141 11
  820.516 121 9
  838.506 133 10
  838.541 918 75
  838.579 449 36
//