ACCESSION: MSBNK-RIKEN_IMS-LQB00193
RECORD_TITLE: PE 39:6; 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 heart; TwoDicalId=135; MgfFile=160902_Heart_DHA_Neg_12_never; MgfId=1030

CH$NAME: PE 39:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₄H₇₆NO₈P
CH$EXACT_MASS: 778.0669999999998
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY WVGREBRFGJNLSB-KAFSZNKPSA-N
CH$LINK: PUBCHEM CID:134777294

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 9.718303
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 776.5203

PK$SPLASH: splash10-004i-0065100900-d6a34e53e7108515f6b1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  140.011 151 29
  177.162 70 13
  191.181 51 9
  196.035 214 41
  214.046 71 13
  229.198 162 31
  249.195 55 10
  255.224 52 10
  269.246 2490 482
  283.241 1306 252
  284.246 51 9
  309.222 21 4
  327.229 3350 648
  327.585 21 4
  418.277 30 5
  437.287 20 3
  448.283 131 25
  466.291 591 114
  506.263 50 9
  524.281 70 13
  702.544 30 5
  715.569 53 10
  716.564 50 9
  774.071 64 12
  776.474 313 60
  776.515 5164 999
//