ACCESSION: MSBNK-RIKEN_IMS-LQB00091
RECORD_TITLE: PC 36:6; 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 muscle; TwoDicalId=81; MgfFile=160824_Muscle_DHA_Neg_11; MgfId=680

CH$NAME: PC 36:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₇₆NO₈P
CH$EXACT_MASS: 777.530852
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,31,33,42H,6-7,9,11-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-,33-31-
CH$LINK: INCHIKEY HAIPHKFLSXSDAN-FEOZPROASA-N
CH$LINK: PUBCHEM CID:24778640

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 8.602148
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 836.5413

PK$SPLASH: splash10-03fr-0054100920-d63f483ab0992e5bcc56
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  78.959 80 4
  121.1 50 2
  152.997 51 2
  168.043 327 17
  175.149 50 2
  177.162 102 5
  191.183 111 5
  224.067 521 27
  226.512 99 5
  227.201 6191 323
  229.185 123 6
  229.195 369 19
  241.01 163 8
  242.082 50 2
  249.187 134 6
  253.217 114 5
  254.223 111 5
  255.23 213 11
  281.251 153 7
  282.248 108 5
  283.243 3268 170
  283.264 350 18
  284.261 133 6
  309.223 72 3
  327.23 10667 556
  363.189 83 4
  378.23 40 2
  419.265 81 4
  420.249 127 6
  434.264 461 24
  452.259 617 32
  452.277 1697 88
  452.303 163 8
  480.273 20 1
  481.359 20 1
  534.281 80 4
  534.312 50 2
  552.314 142 7
  553.282 60 3
  579.292 20 1
  580.249 20 1
  580.302 50 2
  581.299 11 0
  582.306 110 5
  691.417 50 2
  717.44 30 1
  749.504 50 2
  760.092 167 8
  762.427 81 4
  762.504 19165 999
  762.626 45 2
  763.51 80 4
  777.411 61 3
  777.45 112 5
  777.49 131 6
  836.444 41 2
  836.488 415 21
  836.509 826 43
  836.542 3525 183
  836.588 192 10
  836.619 40 2
//