ACCESSION: MSBNK-RIKEN_IMS-LQB00104
RECORD_TITLE: PC 34:1; 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 brain; TwoDicalId=16; MgfFile=160720_brain_AA_19_Neg; MgfId=1172

CH$NAME: PC 34:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₈₂NO₈P
CH$EXACT_MASS: 759.577802
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-
CH$LINK: INCHIKEY WTJKGGKOPKCXLL-MRCUWXFGSA-N
CH$LINK: PUBCHEM CID:6436017

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 9.861574
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 818.5911

PK$SPLASH: splash10-053u-0090000200-8888e1b8088273d2a535
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  78.959 388 2
  152.996 234 1
  164.967 51 0
  168.041 2628 17
  206.057 101 0
  224.067 3048 20
  237.22 82 0
  242.068 123 0
  242.084 131 0
  253.216 1203 8
  253.227 266 1
  254.437 459 3
  255.126 86 0
  255.232 98292 662
  256.232 225 1
  258.703 63 0
  263.23 56 0
  280.357 163 1
  280.374 693 4
  281.078 61 0
  281.117 56 0
  281.17 160 1
  281.248 148273 999
  281.568 52 0
  281.828 95 0
  282.249 490 3
  282.545 50 0
  283.257 683 4
  283.273 357 2
  284.62 53 0
  304.233 71 0
  305.249 50 0
  309.273 50 0
  311.284 63 0
  359.291 122 0
  359.302 81 0
  391.219 297 2
  391.233 143 0
  391.246 64 0
  406.272 164 1
  409.226 70 0
  417.224 81 0
  417.246 112 0
  419.259 81 0
  421.264 56 0
  432.286 90 0
  448.285 53 0
  462.293 3418 23
  478.787 50 0
  480.305 10806 72
  488.297 459 3
  488.314 1315 8
  488.343 184 1
  490.327 33 0
  501.11 40 0
  503.28 34 0
  506.323 4804 32
  506.37 92 0
  507.947 52 0
  508.334 120 0
  515.023 50 0
  561.956 51 0
  673.448 91 0
  673.484 266 1
  673.525 40 0
  699.495 336 2
  731.54 232 1
  742.168 112 0
  742.192 388 2
  742.228 398 2
  742.261 51 0
  742.298 70 0
  743.536 143 0
  744.005 71 0
  744.325 53 0
  744.362 91 0
  744.419 68 0
  744.55 78904 532
  745.528 204 1
  745.56 786 5
  745.595 102 0
  747.218 63 0
  749.53 45 0
  750.538 53 0
  759.485 669 4
  759.517 2177 14
  759.564 135 0
  816.014 61 0
  817.491 60 0
  818.588 14724 99
  819.596 106 0
//