ACCESSION: MSBNK-RIKEN_IMS-LQB00502
RECORD_TITLE: PC 38:6; 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=4; MgfFile=160902_Heart_DHA_Neg_12; MgfId=843

CH$NAME: PC 38:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₀NO₈P
CH$EXACT_MASS: 805.562152
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-
CH$LINK: INCHIKEY IESVDEZGAHUQJU-SYGPSSPWSA-N
CH$LINK: PUBCHEM CID:9940652

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 9.202155
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 864.5729

PK$SPLASH: splash10-057l-0098200810-6d224d0472663d3096f5
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
  78.958 360 3
  81.07 31 0
  83.049 26 0
  91.054 31 0
  93.07 93 0
  95.086 59 0
  105.07 83 0
  107.086 213 2
  109.102 95 0
  115.055 14 0
  117.069 105 1
  119.085 65 0
  121.101 211 2
  122.986 23 0
  123.117 100 1
  131.086 64 0
  133.102 186 1
  135.117 141 1
  137.132 123 1
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  143.086 58 0
  145.1 46 0
  147.116 131 1
  149.059 25 0
  149.132 160 1
  151.148 69 0
  152.995 136 1
  153.092 27 0
  157.102 18 0
  158.116 14 0
  161.133 137 1
  163.076 128 1
  163.148 187 1
  167.107 36 0
  168.042 2325 24
  169.123 14 0
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  172.125 23 0
  173.132 39 0
  175.148 198 2
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  183.141 20 0
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  189.164 186 1
  191.109 66 0
  191.18 922 9
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  203.106 55 0
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//