ACCESSION: MSBNK-RIKEN_IMS-LQB00343
RECORD_TITLE: PS 40:2; 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 lung; TwoDicalId=969; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=1140

CH$NAME: PS 40:2
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₆H₈₆NO₁₀P
CH$EXACT_MASS: 843.598932
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCC(N)C(O)=O
CH$IUPAC: InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17-19,23,42-43H,3-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,23-18-
CH$LINK: INCHIKEY FPXKHYLLOQURGZ-YQSYOFKPSA-N
CH$LINK: PUBCHEM CID:138154510

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 9.905784
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 842.5976

PK$SPLASH: splash10-00l6-0073300950-8f5e68723b13db626215
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  152.997 50 143
  168.05 20 57
  224.066 20 57
  253.232 30 86
  255.215 70 201
  255.238 80 229
  256.234 60 172
  281.229 70 201
  281.247 264 758
  281.263 92 264
  282.248 201 577
  305.25 30 86
  331.258 50 143
  337.303 122 350
  337.32 163 468
  417.245 53 152
  447.287 20 57
  473.3 202 580
  491.305 100 287
  501.332 30 86
  745.545 23 66
  755.549 163 468
  755.587 74 212
  760.518 30 86
  767.627 60 172
  768.49 30 86
  768.548 61 175
  768.585 348 999
  768.618 235 675
  798.602 23 66
  842.546 173 497
  842.583 265 761
  842.615 194 557
//