ACCESSION: MSBNK-RIKEN_IMS-LQB00595
RECORD_TITLE: PE 36:3; 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 kidney; TwoDicalId=75; MgfFile=160827_Kidney_DHA_Neg_11; MgfId=1231

CH$NAME: PE 36:3
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₁H₇₆NO₈P
CH$EXACT_MASS: 741.530852
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-
CH$LINK: INCHIKEY GKAFCSRKMWFPSJ-RQOIEFAZSA-N
CH$LINK: PUBCHEM CID:25245362

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 9.574076
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 740.5203

PK$SPLASH: splash10-004i-0090000200-f09fe31f55175cddad61
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  78.959 250 5
  96.971 20 0
  121.999 60 1
  140.013 515 12
  152.995 45 1
  178.027 20 0
  196.037 765 17
  214.047 80 1
  255.234 25 0
  261.215 95 2
  261.228 30 0
  278.337 35 0
  278.359 151 3
  279.183 24 0
  279.231 42699 999
  280.364 85 1
  281.247 19107 447
  303.24 31 0
  304.235 45 1
  305.24 31 0
  394.398 25 0
  402.235 45 1
  404.26 31 0
  417.237 30 0
  458.235 35 0
  458.25 75 1
  458.267 168 3
  460.249 55 1
  460.274 265 6
  460.294 138 3
  476.259 153 3
  476.274 219 5
  476.301 36 0
  478.268 278 6
  478.289 2245 52
  494.153 10 0
  557.654 26 0
  559.364 24 0
  559.465 71 1
  575.028 10 0
  632.577 20 0
  662.576 30 0
  662.625 40 0
  738.132 25 0
  738.185 40 0
  738.21 30 0
  739.533 20 0
  739.638 11 0
  740.186 18 0
  740.436 95 2
  740.516 15642 366
  740.651 16 0
  741.085 16 0
  741.498 28 0
  741.544 35 0
//