ACCESSION: MSBNK-RIKEN_IMS-LQB00131
RECORD_TITLE: PC 36:1; 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=66; MgfFile=160720_brain_EPA_08_Neg; MgfId=1487

CH$NAME: PC 36:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₈₆NO₈P
CH$EXACT_MASS: 787.609102
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-
CH$LINK: INCHIKEY ATHVAWFAEPLPPQ-LNVKXUELSA-N
CH$LINK: PUBCHEM CID:6436018

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 10.91542
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 846.6244

PK$SPLASH: splash10-0089-0090000500-ecf002d25e70759d3833
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  78.96 142 2
  152.996 72 1
  168.042 877 12
  206.06 40 0
  224.067 907 13
  242.075 90 1
  253.219 91 1
  255.231 2268 33
  255.244 383 5
  280.354 142 2
  280.374 294 4
  281.056 41 0
  281.099 43 0
  281.249 67657 999
  281.509 50 0
  282.25 93 1
  282.377 101 1
  282.406 50 0
  283.112 46 0
  283.23 194 2
  283.264 23921 353
  303.233 90 1
  309.278 2305 34
  417.23 100 1
  419.252 255 3
  432.283 60 0
  434.298 100 1
  437.248 50 0
  476.331 51 0
  477.328 50 0
  480.309 122 1
  488.296 285 4
  488.324 297 4
  490.319 440 6
  490.336 725 10
  506.296 70 1
  506.326 530 7
  506.735 31 0
  508.322 833 12
  508.34 4469 66
  516.346 61 0
  534.332 50 0
  534.362 80 1
  567.053 43 0
  567.539 74 1
  608.55 40 0
  701.506 190 2
  727.542 115 1
  750.537 70 1
  759.569 172 2
  770.11 71 1
  770.136 112 1
  770.165 195 2
  770.217 60 0
  771.56 63 0
  772.586 60230 890
  773.598 230 3
  773.731 49 0
  787.521 143 2
  787.53 163 2
  787.544 428 6
  787.566 163 2
  787.584 112 1
  787.606 82 1
  800.654 70 1
  843.955 63 0
  846.564 274 4
  846.6 2016 29
  846.629 5914 87
//