ACCESSION: MSBNK-RIKEN_IMS-LQB00482
RECORD_TITLE: PC 35:5; 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 small intestine; TwoDicalId=889; MgfFile=160907_Small_Intestine_EPA_Neg_06; MgfId=907

CH$NAME: PC 35:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,28,30,41H,6-7,9,11-13,15,17-19,22,25-27,29,31-40H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,30-28-
CH$LINK: INCHIKEY UJMUDAMKHIWLCZ-SWDVKVAGSA-N
CH$LINK: PUBCHEM CID:138271824

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 8.634011
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 824.5427

PK$SPLASH: splash10-0udi-0045100920-28ea1fe52bb4444223ab
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  241.214 296 297
  255.23 55 55
  257.225 91 91
  257.234 25 25
  281.249 30 30
  283.264 31 31
  284.269 20 20
  301.215 636 639
  303.234 10 10
  343.226 15 15
  352.931 10 10
  448.276 20 20
  466.294 121 121
  480.295 10 10
  508.284 10 10
  526.296 20 20
  750.481 117 117
  750.504 994 999
  764.517 35 35
  806.524 21 21
  824.509 20 20
  824.518 40 40
  824.533 90 90
  824.546 46 46
  824.558 35 35
  824.566 30 30
  824.615 16 16
//