ACCESSION: MSBNK-RIKEN_IMS-LQB00547
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 muscle; TwoDicalId=49; MgfFile=160824_Muscle_DHA_Neg_12_never; MgfId=758

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 8.854891
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 888.575

PK$SPLASH: splash10-03fr-0033000090-a16997caaf89a157d230
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  78.959 163 4
  107.088 60 1
  117.074 53 1
  121.103 81 2
  152.996 121 3
  163.149 50 1
  168.045 377 10
  175.147 70 1
  177.164 163 4
  191.18 81 2
  222.999 110 3
  224.066 550 15
  229.196 684 19
  241.011 253 7
  242.014 113 3
  242.077 73 2
  249.189 234 6
  261.209 50 1
  278.36 55 1
  279.233 12087 336
  281.229 42 1
  282.355 92 2
  283.241 5677 158
  284.27 245 6
  297.029 90 2
  297.218 44 1
  303.244 120 3
  305.249 572 15
  306.24 143 3
  309.219 60 1
  326.203 132 3
  327.231 16837 468
  328.23 43 1
  415.223 130 3
  419.252 112 3
  419.271 61 1
  420.243 80 2
  420.261 142 3
  437.247 60 1
  486.299 490 13
  502.729 52 1
  504.303 3628 100
  534.295 214 5
  552.256 50 1
  552.295 131 3
  552.321 153 4
  581.293 91 2
  581.318 80 2
  582.304 193 5
  599.32 56 1
  600.324 100 2
  603.297 100 2
  604.295 22 0
  622.3 30 0
  724.496 30 0
  743.454 73 2
  769.462 91 2
  811.95 121 3
  811.972 176 4
  812.025 33 0
  814.288 35 0
  814.437 82 2
  814.533 35924 999
  815.528 91 2
  815.578 33 0
  829.468 84 2
  829.499 315 8
  829.518 112 3
  885.737 50 1
  887.552 30 0
  888.452 50 1
  888.526 1396 38
  888.564 6592 183
  888.584 2540 70
  888.698 23 0
  889.565 20 0
//