ACCESSION: MSBNK-RIKEN_IMS-LQB00143
RECORD_TITLE: PC 40:6; 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 heart; TwoDicalId=11; MgfFile=160902_Heart_DHA_Neg_12_never; MgfId=1112

CH$NAME: PC 40:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₈₄NO₈P
CH$EXACT_MASS: 833.593452
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H84NO8P/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/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-
CH$LINK: INCHIKEY FAUYAENFVCNTAL-UFTZFNJNSA-N
CH$LINK: PUBCHEM CID:24778877

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 10.02012
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 892.6033

PK$SPLASH: splash10-017i-0056010090-300d470d62750dd0f99c
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  78.959 224 3
  107.087 111 1
  117.073 70 1
  121.103 162 2
  123.118 71 1
  131.085 91 1
  133.102 132 2
  135.115 154 2
  137.132 71 1
  147.116 63 0
  149.136 132 2
  152.996 111 1
  161.135 90 1
  163.149 90 1
  168.042 1102 17
  175.147 102 1
  177.164 480 7
  191.177 276 4
  191.186 163 2
  203.175 81 1
  203.186 60 0
  224.069 1428 22
  229.195 2143 33
  231.137 74 1
  241.195 70 1
  242.079 212 3
  249.185 653 10
  255.212 70 1
  281.225 111 1
  282.378 122 1
  283.243 12773 200
  283.262 30218 475
  284.008 38 0
  297.217 73 1
  309.221 183 2
  326.215 156 2
  327.232 49569 779
  419.255 295 4
  434.3 90 1
  437.273 61 0
  463.219 40 0
  469.87 50 0
  478.276 70 1
  490.328 1347 21
  505.644 32 0
  506.741 51 0
  508.336 9789 154
  509.34 33 0
  523.303 60 0
  534.261 30 0
  534.294 644 10
  552.297 307 4
  552.317 326 5
  563.701 64 1
  700.569 40 0
  747.481 111 1
  747.52 81 1
  773.508 111 1
  815.979 204 3
  816.016 90 1
  817.612 75 1
  818.236 85 1
  818.453 50 0
  818.562 63553 999
  819.564 315 4
  833.504 163 2
  833.522 734 11
  833.544 357 5
  889.792 42 0
  891.986 22 0
  892.602 7156 112
  892.667 65 1
//