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MassBank Record: MSBNK-RIKEN_IMS-LQB00150

PC 40:6; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_IMS-LQB00150
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 heart; TwoDicalId=314; MgfFile=160902_Heart_EPA_Neg_09; MgfId=852

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 9.476224
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 892.6011

PK$SPLASH: splash10-016r-0035000090-0707f68d5fa14e932e8b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  168.046 40 11
  205.128 33 9
  224.069 51 14
  231.21 30 8
  236.032 20 5
  244.569 20 5
  280.366 20 5
  281.247 1071 313
  283.263 20 5
  285.255 101 29
  303.234 33 9
  311.233 30 8
  327.232 40 11
  328.233 44 12
  329.246 2411 705
  341.255 23 6
  464.322 30 8
  488.303 60 17
  506.308 81 23
  506.33 142 41
  536.31 30 8
  554.318 30 8
  729.466 42 12
  773.515 20 5
  788.54 33 9
  810.535 30 8
  818.479 21 6
  818.57 3415 999
  833.544 50 14
  892.604 478 139
  892.657 50 14
//

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