MassBank Record: MSBNK-RIKEN_IMS-LQB00713
ACCESSION: MSBNK-RIKEN_IMS-LQB00713
RECORD_TITLE: PS 32:0; 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 spleen; TwoDicalId=657; MgfFile=160729_spleen_EPA_07_Neg; MgfId=763
CH$NAME: PS 32:0
CH$COMPOUND_CLASS: PS
CH$FORMULA: C38H74NO10P
CH$EXACT_MASS: 735.505032
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)
CH$LINK: INCHIKEY
KLFKZIQAIPDJCW-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:181664
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 8.56761
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 734.4984
PK$SPLASH: splash10-0a4j-0094005400-03c6dab9f17ae05552f0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
227.202 30 35
255.219 102 120
255.231 847 999
283.247 70 82
301.211 73 86
327.239 60 70
391.206 71 83
391.227 315 371
409.224 91 107
647.436 153 180
647.45 112 132
647.466 306 361
647.512 35 41
660.485 30 35
734.431 30 35
734.46 40 47
734.471 132 155
734.49 82 96
734.504 133 157
734.515 80 94
//