ACCESSION: MSBNK-RIKEN_IMS-LQB00221
RECORD_TITLE: PE 40:7; 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 heart; TwoDicalId=194; MgfFile=160902_Heart_EPA_Neg_06; MgfId=760

CH$NAME: PE 40:7
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 790.078
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,43H,3-4,6,8-10,15-16,20,24-25,27,29-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY WMKKKPPOBQRPQF-KXVSDDNQSA-N
CH$LINK: PUBCHEM CID:138289447

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 9.106498
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 788.5227

PK$SPLASH: splash10-004r-0045100900-61a08b3bf3072fe4ac0a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  78.958 61 10
  96.968 30 5
  140.013 131 23
  152.992 90 16
  168.043 90 16
  178.027 20 3
  196.039 163 29
  209.15 30 5
  231.212 70 12
  237.184 21 3
  245.156 30 5
  251.203 20 3
  278.802 21 3
  279.232 2638 469
  281.247 235 41
  283.264 612 108
  285.26 347 61
  311.237 31 5
  327.233 52 9
  328.22 61 10
  329.247 5409 963
  417.237 122 21
  419.252 245 43
  419.274 71 12
  435.246 30 5
  437.262 132 23
  458.262 132 23
  476.272 368 65
  506.29 43 7
  508.281 20 3
  526.289 60 10
  642.484 20 3
  701.51 601 107
  713.555 132 23
  714.557 1967 350
  770.534 21 3
  786.033 31 5
  788.521 5615 999
  789.523 21 3
//