ACCESSION: MSBNK-RIKEN_IMS-LQB00140
RECORD_TITLE: PC 40:4; 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=220; MgfFile=160902_Heart_AA_Neg_20; MgfId=1298

CH$NAME: PC 40:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₈₈NO₈P
CH$EXACT_MASS: 837.624752
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H88NO8P/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/h8,10,14,16,20,22,24-25,46H,6-7,9,11-13,15,17-19,21,23,26-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-
CH$LINK: INCHIKEY WUIUYHXOIXOMHN-SHJNOZFHSA-N
CH$LINK: PUBCHEM CID:138291977

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 10.98032
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 896.6354

PK$SPLASH: splash10-0089-0025000090-4805f8fd4f84a844b514
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  168.043 95 12
  224.067 35 4
  233.218 10 1
  242.08 25 3
  281.248 50 6
  282.375 20 2
  283.262 2032 276
  287.273 105 14
  303.235 30 4
  311.295 15 2
  330.224 45 6
  330.363 11 1
  330.828 11 1
  331.262 5379 732
  332.264 12 1
  490.334 85 11
  501.553 10 1
  508.337 479 65
  516.892 10 1
  538.314 35 4
  538.344 16 2
  556.338 60 8
  567.512 17 2
  751.551 26 3
  819.961 15 2
  822.597 7345 999
  822.884 10 1
  823.592 41 5
  837.549 70 9
  837.603 25 3
  896.586 60 8
  896.634 1039 141
//