MassBank Record: MSBNK-RIKEN_IMS-LQB00615
ACCESSION: MSBNK-RIKEN_IMS-LQB00615
RECORD_TITLE: PE 42:9; 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=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: 814.0999999999999
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
//