MassBank Record: MSBNK-RIKEN_IMS-LQB00245
ACCESSION: MSBNK-RIKEN_IMS-LQB00245
RECORD_TITLE: PG 36:2; 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=80; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=986
CH$NAME: PG 36:2
CH$COMPOUND_CLASS: PG
CH$FORMULA: C42H79O10P
CH$EXACT_MASS: 774.541087
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H79O10P/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/h11,13,17-18,39-40,43-44H,3-10,12,14-16,19-38H2,1-2H3,(H,47,48)/b13-11-,18-17-
CH$LINK: INCHIKEY
KDFIYBDWNQKADP-BCTRXSSUSA-N
CH$LINK: PUBCHEM
CID:138192286
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 8.780381
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 773.5282
PK$SPLASH: splash10-05fr-0065000900-5f9e37def1f257767b75
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
78.958 102 5
152.987 112 6
152.997 327 18
170.999 91 5
171.01 143 7
209.021 80 4
227.028 122 6
227.049 62 3
255.23 3820 210
261.217 45 2
279.187 41 2
279.23 6394 353
280.237 40 2
281.233 61 3
281.25 522 28
282.377 52 2
283.262 2641 145
307.263 11789 650
308.268 41 2
391.224 326 17
409.225 40 2
415.219 40 2
419.236 81 4
419.255 142 7
443.254 53 2
465.228 60 3
465.266 173 9
483.256 162 8
483.271 254 14
483.285 92 5
489.25 60 3
493.292 143 7
507.268 30 1
511.269 40 2
511.297 246 13
517.262 40 2
517.299 96 5
535.291 83 4
699.52 204 11
699.542 214 11
699.591 60 3
741.484 235 12
741.516 416 22
771.051 33 1
771.083 53 2
771.126 40 2
773.458 181 9
773.526 18111 999
773.635 53 2
774.506 26 1
774.549 33 1
//