ACCESSION: MSBNK-RIKEN_IMS-LQB00219
RECORD_TITLE: PE 36:4; 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 kidney; TwoDicalId=158; MgfFile=160827_Kidney_DHA_Neg_12_never; MgfId=1026

CH$NAME: PE 36:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₁H₇₄NO₈P
CH$EXACT_MASS: 740.0179999999999
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO8P/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/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-
CH$LINK: INCHIKEY SSCDRSKJTAQNNB-MAZCIEHSSA-N
CH$LINK: PUBCHEM CID:9546727

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 8.872219
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 738.5031

PK$SPLASH: splash10-004r-0090000400-d6f90d375db844d5f26f
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.959 152 5
  134.986 70 2
  135.561 40 1
  135.979 367 12
  152.994 40 1
  173.995 70 2
  192.003 366 12
  253.213 70 2
  254.217 123 4
  255.222 50 1
  261.221 96 3
  263.236 50 1
  278.356 141 4
  279.232 30068 999
  281.242 116 3
  282.386 73 2
  283.262 9271 308
  303.219 51 1
  303.241 72 2
  304.222 80 2
  304.245 90 2
  305.234 101 3
  402.243 61 2
  404.338 50 1
  404.36 131 4
  419.234 60 1
  419.249 110 3
  454.235 500 16
  458.254 480 15
  458.271 327 10
  458.301 95 3
  472.243 100 3
  476.249 214 7
  476.276 633 21
  513.918 20 0
  557.352 51 1
  612.563 50 1
  630.578 50 1
  644.598 20 0
  660.573 101 3
  660.616 151 5
  736.161 53 1
  736.213 45 1
  738.043 33 1
  738.333 20 0
  738.502 19038 633
  738.959 33 1
  739.515 43 1
  739.675 23 0
  741.831 23 0
//