ACCESSION: MSBNK-RIKEN_IMS-LQB00090
RECORD_TITLE: PC 34:5; 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=1582; MgfFile=160824_Muscle_EPA_Neg_06; MgfId=520

CH$NAME: PC 34:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₇₄NO₈P
CH$EXACT_MASS: 751.515202
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,27,29,40H,6-7,9,11-13,15,17-18,21,24-26,28,30-39H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,29-27-
CH$LINK: INCHIKEY WCNDCUHEAPXSRE-WVLIMAHDSA-N
CH$LINK: PUBCHEM CID:24778636

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 8.366549
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 810.5284

PK$SPLASH: splash10-0f79-0064000910-bf07b76e2bbf033be868
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  168.044 23 16
  196.037 12 8
  203.182 23 16
  224.067 49 34
  227.201 642 450
  247.167 53 37
  249.19 33 23
  255.232 25 17
  256.239 13 9
  257.23 146 102
  279.228 24 16
  281.239 38 26
  281.261 25 17
  283.209 16 11
  284.261 26 18
  285.264 11 7
  295.239 12 8
  300.275 9 6
  301.216 866 608
  328.228 15 10
  434.261 22 15
  436.275 19 13
  452.25 13 9
  452.275 71 49
  452.301 19 13
  482.975 6 4
  506.34 6 4
  508.276 10 7
  516.07 6 4
  520.957 6 4
  526.303 20 14
  564.996 7 4
  601.489 27 18
  602.941 6 4
  646.859 6 4
  722.474 6 4
  723.489 6 4
  736.448 177 124
  736.493 1424 999
  737.496 6 4
  751.462 15 10
  809.57 6 4
  810.479 43 30
  810.519 140 98
  810.548 112 78
  810.564 48 33
//