ACCESSION: MSBNK-RIKEN_IMS-LQB00142
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 spleen; TwoDicalId=273; MgfFile=160729_spleen_EPA_07_Neg_never; MgfId=1295

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 10.22377
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 894.6211

PK$SPLASH: splash10-00fr-0024000090-694a944e30bbd860c491
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  168.043 111 7
  224.066 159 10
  231.208 90 5
  255.23 31 2
  257.231 40 2
  259.245 63 4
  282.387 48 3
  283.263 3848 254
  285.246 143 9
  285.259 399 26
  303.231 408 27
  309.276 204 13
  311.227 50 3
  327.23 42 2
  328.224 75 4
  329.247 9014 597
  330.243 31 2
  357.289 90 5
  419.259 60 3
  490.324 132 8
  490.36 40 2
  502.289 20 1
  503.304 43 2
  508.309 141 9
  508.341 878 58
  508.38 64 4
  516.345 23 1
  534.365 83 5
  536.321 101 6
  554.336 90 5
  599.415 20 1
  749.502 30 1
  818.015 70 4
  818.064 25 1
  820.508 93 6
  820.586 15098 999
  821.595 80 5
  835.53 105 6
  835.57 142 9
  894.565 206 13
  894.613 2304 152
  894.66 184 12
//