ACCESSION: MSBNK-RIKEN_IMS-LQB00555
RECORD_TITLE: PC 44:12; 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=147; MgfFile=160902_Heart_DHA_Neg_12; MgfId=701

CH$NAME: PC 44:12
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₅₂H₈₀NO₈P
CH$EXACT_MASS: 877.562152
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C52H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,50H,6-7,12-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-
CH$LINK: INCHIKEY XLKQWAMTMYIQMG-MYZZJVRYSA-N
CH$LINK: PUBCHEM CID:13754721

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 8.68426
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 936.5752

PK$SPLASH: splash10-03di-0014000090-a8d49965e277015563e8
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  78.96 14 1
  93.068 7 0
  105.071 7 0
  107.086 12 1
  109.102 10 0
  119.089 10 0
  121.102 15 1
  133.1 7 0
  135.119 9 0
  137.132 11 1
  147.114 6 0
  149.134 8 0
  151.147 6 0
  152.995 10 0
  163.078 6 0
  163.147 8 0
  168.042 91 8
  175.147 10 0
  177.165 43 4
  189.168 10 0
  191.18 45 4
  203.179 15 1
  217.195 11 1
  224.068 122 11
  229.195 212 20
  241.193 7 0
  242.08 14 1
  243.141 6 0
  249.186 54 5
  255.212 12 1
  281.232 11 1
  282.36 8 0
  283.242 1648 156
  284.265 11 1
  297.221 10 0
  309.223 27 2
  309.281 6 0
  325.215 4 0
  326.198 8 0
  326.211 15 1
  326.263 4 0
  327.231 5051 480
  328.237 7 0
  419.253 34 3
  437.263 5 0
  438.27 4 0
  463.216 28 2
  463.234 11 1
  471.898 4 0
  478.269 14 1
  478.932 4 0
  481.233 6 0
  493.669 4 0
  534.296 143 13
  549.258 5 0
  552.305 787 74
  552.352 14 1
  567.271 6 0
  608.33 6 0
  747.488 43 4
  747.526 11 1
  789.497 9 0
  791.43 5 0
  791.475 12 1
  817.475 13 1
  818.504 5 0
  844.511 6 0
  854.502 6 0
  859.808 37 3
  859.841 13 1
  861.52 5 0
  862.378 5 0
  862.534 10501 999
  862.664 5 0
  862.957 8 0
  863.512 17 1
  863.546 33 3
  864.05 6 0
  876.508 8 0
  876.549 28 2
  877.479 48 4
  877.506 52 4
  890.529 11 1
  890.571 5 0
  904.523 6 0
  905.492 3 0
  908.556 6 0
  918.531 3 0
  933.637 7 0
  936.57 1087 103
  936.864 3 0
  937.539 15 1
  937.588 6 0
//