ACCESSION: MSBNK-RIKEN_IMS-LQB00580
RECORD_TITLE: PE 39:7; 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=690; MgfFile=160902_Heart_Control_Neg_01_sute; MgfId=803

CH$NAME: PE 39:7
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₄H₇₄NO₈P
CH$EXACT_MASS: 776.0509999999998
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H74NO8P/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/h5,7,11,13,16-19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY XOUDAZVFABMKEQ-VFVAPGIQSA-N
CH$LINK: PUBCHEM CID:138298600

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 9.078252
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 774.5045

PK$SPLASH: splash10-0100-0075100900-b80f1d02f7e186971011
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  140.013 20 45
  229.192 20 45
  254.834 15 33
  255.185 16 36
  255.444 20 45
  267.23 382 860
  279.235 20 45
  283.239 117 263
  283.249 40 90
  326.209 10 22
  327.229 444 999
  364.956 10 22
  446.27 23 51
  460.952 10 22
  464.274 101 227
  506.275 10 22
  687.507 10 22
  702.501 10 22
  713.543 36 81
  714.55 50 112
  774.44 21 47
  774.481 254 572
  774.501 418 941
  775.494 10 22
//