ACCESSION: MSBNK-RIKEN_IMS-LQB00154
RECORD_TITLE: PC 36:4; 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 small intestine; TwoDicalId=88; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=999

CH$NAME: PC 36:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
CH$LINK: INCHIKEY FVXDQWZBHIXIEJ-ZPPAUJSGSA-N
CH$LINK: PUBCHEM CID:6440944

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 8.960792
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 840.5739

PK$SPLASH: splash10-00or-0090000600-f441283c186a1f0ab6c2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  168.042 254 5
  168.056 50 1
  224.069 244 5
  242.077 40 0
  253.222 70 1
  261.221 70 1
  277.212 122 2
  279.193 124 2
  279.232 44028 999
  281.245 160 3
  283.255 40 0
  301.214 80 1
  302.214 91 2
  303.226 98 2
  305.249 306 6
  415.22 141 3
  417.373 23 0
  421.899 20 0
  424.374 37 0
  427.453 23 0
  430.274 30 0
  440.008 30 0
  441.874 20 0
  465.472 20 0
  478.276 20 0
  486.296 674 15
  502.762 23 0
  503.975 31 0
  504.307 2478 56
  519.274 20 0
  555.719 151 3
  634.374 20 0
  695.456 60 1
  721.482 63 1
  764.106 116 2
  765.521 43 0
  766.245 39 0
  766.534 30901 701
  767.542 95 2
  781.48 123 2
  781.505 132 2
  840.57 2413 54
//