ACCESSION: MSBNK-RIKEN_IMS-LQB00506
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 liver; TwoDicalId=155; MgfFile=160824_Liver_normal_Neg_01; MgfId=481

CH$NAME: PC 34:3
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₇₈NO₈P
CH$EXACT_MASS: 755.546502
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$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/h14,16-17,19-21,40H,6-13,15,18,22-39H2,1-5H3/b16-14-,19-17-,21-20-
CH$LINK: INCHIKEY QJWDAOSZZYVBJZ-BOAYSYCPSA-N
CH$LINK: PUBCHEM CID:15151379

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 8.806489
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 814.5544

PK$SPLASH: splash10-004l-0090000600-2d269515c518d2649eaa
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  78.957 16 1
  152.993 14 1
  168.042 124 14
  224.066 117 14
  224.075 42 5
  227.202 18 2
  242.079 11 1
  251.201 18 2
  252.427 12 1
  253.216 2311 277
  255.23 22 2
  261.221 20 2
  277.218 24 2
  278.357 41 4
  279.232 8338 999
  280.237 10 1
  281.25 38 4
  283.264 12 1
  303.233 11 1
  304.238 8 0
  305.234 30 3
  305.25 72 8
  322.963 12 1
  327.234 16 1
  389.192 15 1
  389.222 16 1
  430.277 12 1
  460.271 64 7
  478.278 224 26
  478.298 313 37
  478.343 10 1
  480.303 4 0
  486.266 10 1
  486.296 42 5
  486.325 12 1
  486.97 11 1
  493.248 6 0
  504.303 54 6
  525.016 4 0
  559.603 12 1
  568.864 4 0
  669.433 12 1
  738.141 8 0
  738.182 20 2
  738.219 14 1
  740.516 7367 883
  740.76 8 0
  740.926 15 1
  741.512 32 3
  755.459 28 3
  755.476 34 4
  755.503 21 2
  764.529 9 1
  796.54 8 0
  814.5 78 9
  814.539 323 38
  814.564 276 33
  814.588 108 12
//