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
//