ACCESSION: MSBNK-RIKEN_IMS-LQB00151
RECORD_TITLE: PC 40:6; 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 lung; TwoDicalId=700; MgfFile=160901_Lung_EPA_Neg_07_never; MgfId=938

CH$NAME: PC 40:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₈₄NO₈P
CH$EXACT_MASS: 833.593452
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H84NO8P/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/h8,10,14,16,20-22,24-26,29,31,46H,6-7,9,11-13,15,17-19,23,27-28,30,32-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,26-21-,31-29-
CH$LINK: INCHIKEY LQILTFYUCKNMSR-RAGHUBLNSA-N
CH$LINK: PUBCHEM CID:24778954

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 9.505391
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 892.6068

PK$SPLASH: splash10-014i-0013000090-d4491238f10c3277d3ba
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  196.037 30 5
  224.07 30 5
  251.202 30 5
  262.011 33 6
  279.239 50 9
  280.234 40 7
  281.247 1285 250
  285.254 146 28
  303.238 31 6
  329.246 2770 540
  488.285 20 3
  488.323 23 4
  506.296 60 11
  506.326 151 29
  536.303 30 5
  546.276 53 10
  554.315 50 9
  569.463 20 3
  699.523 20 3
  714.49 20 3
  742.598 23 4
  788.552 30 5
  805.582 30 5
  810.494 50 9
  810.536 101 19
  818.499 402 78
  818.552 5123 999
  818.592 988 192
  818.627 110 21
  833.54 20 3
  892.499 81 15
  892.55 143 27
  892.599 316 61
  892.638 112 21
//