MassBank Record: MSBNK-RIKEN_IMS-LQB00239
ACCESSION: MSBNK-RIKEN_IMS-LQB00239
RECORD_TITLE: PG 32:1; 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 muscle; TwoDicalId=543; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=583
CH$NAME: PG 32:1
CH$COMPOUND_CLASS: PG
CH$FORMULA: C38H73O10P
CH$EXACT_MASS: 720.494137
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14-
CH$LINK: INCHIKEY
NOFOTAHTYLXZNV-PEZBUJJGSA-N
CH$LINK: PUBCHEM
CID:138220866
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 8.253181
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 719.4861
PK$SPLASH: splash10-0gb9-0090000600-561d24fabaa88536a59f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
152.996 104 44
171.0 74 31
223.081 20 8
227.2 685 294
253.218 1503 647
255.232 1304 561
280.368 20 8
281.237 194 83
281.251 387 166
283.263 20 8
308.96 20 8
389.211 63 27
391.221 53 22
417.237 53 22
437.225 20 8
455.236 30 12
463.243 90 38
465.256 60 25
481.256 70 30
483.272 81 34
491.3 20 8
509.284 53 22
627.51 30 12
641.535 20 8
645.485 20 8
659.54 50 21
673.667 21 9
711.837 21 9
719.437 207 89
719.479 2323 999
719.512 352 151
//