MassBank Record: MSBNK-RIKEN_IMS-LQB00563
ACCESSION: MSBNK-RIKEN_IMS-LQB00563
RECORD_TITLE: PE 34:3; 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 liver; TwoDicalId=432; MgfFile=160824_Liver_EPA_Neg_07; MgfId=541
CH$NAME: PE 34:3
CH$COMPOUND_CLASS: PE
CH$FORMULA: C39H72NO8P
CH$EXACT_MASS: 713.499552
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37H,3-4,6,8-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,18-17-
CH$LINK: INCHIKEY
QONZHKTZKTUIMU-SVNQLWEDSA-N
CH$LINK: PUBCHEM
CID:10556777
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 9.043955
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 712.4879
PK$SPLASH: splash10-004i-0090000300-4372c929f652ae31c4c4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
152.991 20 9
196.044 20 9
255.232 806 401
259.211 21 10
275.2 21 10
277.214 2009 999
279.229 50 24
434.251 30 14
452.265 80 39
452.295 60 29
474.253 40 19
509.457 33 16
712.463 153 76
712.475 265 131
712.491 459 228
712.512 173 86
//