ACCESSION: MSBNK-RIKEN_IMS-LQB00480
RECORD_TITLE: PC 33:2; 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=510; MgfFile=160907_Small_Intestine_EPA_Neg_06; MgfId=1017

CH$NAME: PC 33:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₁H₇₈NO₈P
CH$EXACT_MASS: 743.546502
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-
CH$LINK: INCHIKEY DGBYUHHIADYUMU-AKMCNLDWSA-N
CH$LINK: PUBCHEM CID:24778665

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 9.005995
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 802.5588

PK$SPLASH: splash10-004i-0090000700-d43447ec786b927e54f2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  168.038 40 16
  224.067 30 12
  225.221 40 16
  241.215 683 278
  255.23 60 24
  265.221 132 53
  279.23 2331 951
  280.245 93 37
  283.265 40 16
  321.244 20 8
  404.655 20 8
  466.289 101 41
  466.308 60 24
  479.264 20 8
  486.291 20 8
  504.312 40 16
  534.503 30 12
  552.502 100 40
  720.466 62 25
  726.235 31 12
  728.517 2451 999
  741.527 30 12
  742.421 20 8
  742.508 139 56
  743.48 50 20
  770.479 20 8
  802.508 53 21
  802.557 122 49
  802.585 71 28
//