MassBank Record: MSBNK-RIKEN_IMS-LQB00247
ACCESSION: MSBNK-RIKEN_IMS-LQB00247
RECORD_TITLE: PG 36:3; 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 kidney; TwoDicalId=640; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=876
CH$NAME: PG 36:3
CH$COMPOUND_CLASS: PG
CH$FORMULA: C42H77O10P
CH$EXACT_MASS: 772.525437
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,39-40,43-44H,3-4,6,8-10,12,14-16,19-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-
CH$LINK: INCHIKEY
CLWMQONPFNUMKX-SVNQLWEDSA-N
CH$LINK: PUBCHEM
CID:138136335
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 8.485966
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 771.5146
PK$SPLASH: splash10-00di-0052000900-0e6fffe56eb4a2e19d02
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
246.98 30 38
253.211 30 38
255.237 162 208
256.23 70 90
257.243 43 55
279.232 447 575
281.247 572 736
281.275 61 78
293.215 30 38
303.236 82 105
304.238 121 155
305.242 224 288
307.258 70 90
391.222 20 25
415.217 40 51
437.263 23 29
507.27 53 68
738.442 20 25
739.469 187 240
739.509 70 90
753.468 21 27
771.452 71 91
771.482 450 579
771.499 523 673
771.525 777 999
771.576 60 77
//