ACCESSION: MSBNK-RIKEN_IMS-LQB00562
RECORD_TITLE: PE 34:2; 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 liver; TwoDicalId=32; MgfFile=160824_Liver_EPA_Neg_10; MgfId=688

CH$NAME: PE 34:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₉H₇₄NO₈P
CH$EXACT_MASS: 715.515202
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-
CH$LINK: INCHIKEY HBZNVZIRJWODIB-BCTRXSSUSA-N
CH$LINK: PUBCHEM CID:6426727

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 9.478446
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 714.5043

PK$SPLASH: splash10-004i-0090000100-e9ba31f7c97d6abe3c45
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  78.958 336 4
  122.002 111 1
  140.009 956 11
  152.995 60 0
  178.023 91 1
  196.028 275 3
  196.039 1000 12
  214.044 102 1
  253.218 70 0
  254.427 120 1
  254.443 99 1
  255.231 22907 280
  261.221 234 2
  278.349 195 2
  278.361 255 3
  278.391 59 0
  279.131 52 0
  279.191 116 1
  279.231 81710 999
  280.706 38 0
  378.233 33 0
  391.227 40 0
  434.262 827 10
  434.291 113 1
  452.272 3722 45
  452.323 73 0
  458.262 327 4
  458.289 81 0
  476.266 296 3
  476.293 101 1
  550.243 20 0
  657.572 20 0
  712.254 101 1
  713.547 20 0
  714.258 35 0
  714.331 26 0
  714.499 21112 258
  714.574 129 1
  714.807 32 0
  715.524 60 0
//