ACCESSION: MSBNK-RIKEN_IMS-LQB00492
RECORD_TITLE: PC 34:2; LC-ESI-QTOF; MS2
DATE: 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=253; MgfFile=160720_brain_DHA_14_Neg; MgfId=939

CH$NAME: PC 34:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₈₀NO₈P
CH$EXACT_MASS: 758.0769999999999
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H80NO8P/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/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-
CH$LINK: INCHIKEY JLPULHDHAOZNQI-AKMCNLDWSA-N
CH$LINK: PUBCHEM CID:6438359

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 9.29863
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 816.5753

PK$SPLASH: splash10-054o-0090000600-d1841cc1fc095fbd566d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  152.99 40 3
  168.045 173 16
  224.066 141 13
  224.077 61 5
  253.218 666 63
  254.441 51 4
  255.232 5284 507
  278.364 132 12
  279.232 7890 757
  279.264 87 8
  281.234 133 12
  281.247 562 53
  303.226 60 5
  309.282 40 3
  310.282 40 3
  327.231 30 2
  331.262 30 2
  391.219 30 2
  415.224 40 3
  438.11 30 2
  446.276 40 3
  452.264 40 3
  462.281 85 8
  462.312 70 6
  478.301 45 4
  480.299 101 9
  480.313 387 37
  486.286 70 6
  486.309 102 9
  504.29 102 9
  504.313 234 22
  506.321 70 6
  728.52 23 2
  729.538 110 10
  740.229 83 7
  740.32 27 2
  742.458 60 5
  742.536 10420 999
  743.552 31 2
  757.5 140 13
  766.533 110 10
  767.695 23 2
  816.528 121 11
  816.565 794 76
  816.605 153 14
  816.645 30 2
//