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MassBank Record: MSBNK-RIKEN_IMS-LQB00538

PC 40:7; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00538
RECORD_TITLE: PC 40:7; 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=82; MgfFile=160902_Heart_DHA_Neg_12; MgfId=853

CH$NAME: PC 40:7
CH$COMPOUND_CLASS: PC
CH$FORMULA: C48H82NO8P
CH$EXACT_MASS: 831.577802
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H82NO8P/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/h8,10,14,16,20-22,24-26,29,31,35,37,46H,6-7,9,11-13,15,17-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,26-21-,31-29-,37-35-
CH$LINK: INCHIKEY FPEVDFOXMCHLKL-MIIHFGKESA-N
CH$LINK: PUBCHEM CID:24778956

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 9.276338
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 890.5886

PK$SPLASH: splash10-014i-0033000090-cf96de35de867783115e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  78.96 70 3
  143.085 25 1
  147.118 23 1
  149.136 21 1
  168.043 172 9
  177.163 90 5
  189.163 25 1
  196.035 45 2
  203.18 30 1
  224.07 208 11
  229.195 314 17
  242.08 25 1
  249.185 65 3
  255.223 28 1
  279.233 20 1
  280.369 28 1
  281.221 36 2
  281.248 5064 281
  282.357 22 1
  283.242 2637 146
  297.224 26 1
  326.207 63 3
  327.232 7295 405
  328.235 31 1
  381.354 75 4
  417.237 50 2
  475.261 26 1
  478.271 25 1
  482.015 10 0
  488.307 254 14
  504.748 11 0
  506.323 1539 85
  521.295 20 1
  534.286 70 3
  534.304 75 4
  548.249 15 0
  552.309 85 4
  745.473 25 1
  771.488 35 1
  786.509 25 1
  813.958 55 3
  814.018 16 0
  815.52 11 0
  816.552 17987 999
  816.718 25 1
  817.56 76 4
  831.504 70 3
  831.53 131 7
  837.964 11 0
  890.503 20 1
  890.588 1578 87
//

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