ACCESSION: MSBNK-RIKEN_IMS-LQB00189
RECORD_TITLE: PE 38:7; 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 muscle; TwoDicalId=136; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=709

CH$NAME: PE 38:7
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₂NO₈P
CH$EXACT_MASS: 762.0239999999999
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY PMUXXFUNXMXIFC-LSTLUVPYSA-N
CH$LINK: PUBCHEM CID:138237126

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 8.781098
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 760.4916

PK$SPLASH: splash10-0imi-0197100800-c03cccda2b74fb741a8b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  140.014 183 41
  175.152 40 9
  177.169 70 15
  189.161 50 11
  191.189 70 15
  196.039 305 69
  203.179 50 11
  229.195 245 55
  241.192 41 9
  249.183 131 29
  253.217 3567 811
  283.244 1285 292
  295.228 77 17
  303.233 30 6
  308.262 21 4
  309.219 81 18
  326.2 31 7
  327.233 4165 947
  327.269 63 14
  432.249 173 39
  446.297 30 6
  450.24 112 25
  450.259 489 111
  450.278 143 32
  464.294 50 11
  506.273 63 14
  524.279 83 18
  700.454 20 4
  742.542 31 7
  758.081 33 7
  760.431 186 42
  760.449 479 108
  760.489 4395 999
//