ACCESSION: MSBNK-RIKEN_IMS-LQB00160
RECORD_TITLE: PC 40:8; 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=24; MgfFile=160902_Heart_DHA_Neg_12_never; MgfId=808

CH$NAME: PC 40:8
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₈₀NO₈P
CH$EXACT_MASS: 829.562152
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H80NO8P/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/h8,10,14-17,20-22,24-26,29,31,35,37,46H,6-7,9,11-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35-
CH$LINK: INCHIKEY FCTKCFNDGVBOBD-ZPBIJWSISA-N
CH$LINK: PUBCHEM CID:24778984

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 8.8443
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 888.572

PK$SPLASH: splash10-03fr-0033000090-fe7a7fa02e179ddbc408
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  78.959 161 3
  107.087 60 1
  133.103 50 1
  152.995 50 1
  163.15 70 1
  168.043 591 13
  175.147 50 1
  177.164 203 4
  191.177 224 5
  191.189 91 2
  203.177 75 1
  206.061 50 1
  217.121 51 1
  223.002 120 2
  224.068 837 19
  229.194 1091 25
  241.009 489 11
  249.184 193 4
  261.219 50 1
  271.172 63 1
  278.365 65 1
  279.231 14603 342
  281.229 53 1
  282.343 49 1
  283.241 7013 164
  284.265 337 7
  297.037 100 2
  297.214 70 1
  305.246 417 9
  306.248 367 8
  309.221 100 2
  315.051 40 0
  326.201 129 3
  327.231 21694 508
  415.214 111 2
  419.26 184 4
  420.254 234 5
  437.261 40 0
  486.295 631 14
  486.31 193 4
  488.261 31 0
  495.593 30 0
  502.736 47 1
  504.304 4947 115
  534.293 255 5
  552.303 421 9
  581.3 152 3
  581.331 30 0
  582.311 194 4
  599.32 43 1
  600.317 50 1
  604.303 43 1
  726.515 30 0
  743.461 81 1
  769.482 62 1
  806.525 30 0
  811.917 40 0
  811.966 152 3
  812.01 40 0
  813.583 30 0
  814.464 87 2
  814.531 42647 999
  815.54 126 2
  816.001 30 0
  817.259 30 0
  828.539 40 0
  829.463 91 2
  829.491 468 10
  829.518 163 3
  885.709 23 0
  885.787 53 1
  887.56 30 0
  888.566 13446 315
  888.676 40 0
  893.875 21 0
//