ACCESSION: MSBNK-RIKEN_IMS-LQB00615
RECORD_TITLE: PE 42:9; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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=877; MgfFile=160902_Heart_Control_Neg_01_sute; MgfId=816

CH$NAME: PE 42:9
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₇H₇₆NO₈P
CH$EXACT_MASS: 813.530852
CH$SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,28,30,34,36,45H,3-4,9-10,15-16,21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,30-28-,36-34-
CH$LINK: INCHIKEY MYXOMSHYXUSJCJ-PVFFKTCKSA-N
CH$LINK: PUBCHEM CID:138216015

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 9.124788
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 812.5197

PK$SPLASH: splash10-03di-0027000090-da3e2b0f2639acabe5cc
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  140.013 10 20
  196.038 10 20
  249.185 15 31
  253.226 15 31
  255.23 25 52
  283.24 115 239
  283.272 15 31
  284.264 15 31
  303.243 10 20
  305.245 300 624
  317.212 10 20
  327.232 322 670
  419.249 25 52
  441.231 11 22
  445.937 10 20
  484.277 20 41
  502.288 55 114
  725.501 30 62
  812.504 480 999
  812.534 250 520
//