ACCESSION: MSBNK-RIKEN_IMS-LQB00141
RECORD_TITLE: PC 40:5; 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 heart; TwoDicalId=67; MgfFile=160902_Heart_EPA_Neg_09; MgfId=1067

CH$NAME: PC 40:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₈₆NO₈P
CH$EXACT_MASS: 835.609102
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-
CH$LINK: INCHIKEY MAAMGQXOTCBPFS-CYDMDVBXSA-N
CH$LINK: PUBCHEM CID:24778874

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 10.28862
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 894.6187

PK$SPLASH: splash10-00fr-0025000090-b62675070675925acfff
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  78.96 45 1
  168.041 173 6
  168.049 70 2
  177.09 25 0
  179.184 20 0
  183.136 20 0
  224.068 301 11
  231.211 106 3
  251.201 79 2
  273.181 21 0
  282.378 64 2
  283.179 21 0
  283.235 93 3
  283.262 6697 246
  284.263 20 0
  285.259 979 36
  295.5 16 0
  303.238 50 1
  309.284 25 0
  311.236 55 2
  328.209 25 0
  328.227 66 2
  329.247 17088 629
  330.248 30 1
  419.254 70 2
  434.299 25 0
  480.291 20 0
  484.612 10 0
  490.328 398 14
  491.339 10 0
  491.561 10 0
  499.545 10 0
  502.289 21 0
  506.73 10 0
  507.343 10 0
  508.34 1926 70
  508.374 71 2
  509.347 15 0
  511.403 10 0
  536.31 249 9
  554.318 136 5
  630.549 10 0
  749.522 50 1
  775.546 50 1
  790.52 22 0
  817.979 45 1
  818.017 40 1
  819.565 26 0
  820.25 31 1
  820.582 27154 999
  820.718 35 1
  821.575 85 3
  821.601 45 1
  835.54 244 8
  835.587 40 1
  892.21 10 0
  894.56 20 0
  894.621 2817 103
  894.678 61 2
  894.853 10 0
//