ACCESSION: MSBNK-RIKEN_IMS-LQB00531
RECORD_TITLE: PC 36:3; 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 small intestine; TwoDicalId=71; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=1172

CH$NAME: PC 36:3
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/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/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-
CH$LINK: INCHIKEY GDWULUGDXGHJIJ-RWLIYIGXSA-N
CH$LINK: PUBCHEM CID:15151374

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 9.448872
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 842.5897

PK$SPLASH: splash10-016r-0090000600-6c4e22c108bfe181d277
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  78.958 60 2
  168.042 266 11
  168.052 81 3
  224.069 573 23
  253.219 30 1
  255.229 92 3
  261.223 50 2
  278.36 147 6
  279.169 49 2
  279.231 21902 912
  280.237 45 1
  280.372 88 3
  281.248 9829 409
  305.246 101 4
  307.263 53 2
  417.239 40 1
  430.265 30 1
  432.292 33 1
  486.295 203 8
  486.327 30 1
  486.793 20 0
  488.303 162 6
  488.319 193 8
  504.299 225 9
  504.317 81 3
  506.319 1549 64
  557.065 43 1
  557.18 33 1
  557.522 114 4
  561.378 59 2
  697.477 66 2
  700.585 33 1
  723.49 40 1
  766.115 90 3
  767.526 23 0
  767.913 32 1
  768.551 24004 999
  769.558 58 2
  783.517 233 9
  839.916 20 0
  842.554 340 14
  842.587 2139 89
//