ACCESSION: MSBNK-RIKEN_IMS-LQB00284
RECORD_TITLE: PG 44:8; 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=563; MgfFile=160729_spleen_AA_19_Neg; MgfId=730

CH$NAME: PG 44:8
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₅₀H₈₃O₁₀P
CH$EXACT_MASS: 874.572387
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,47-48,51-52H,3-4,9-10,15-16,21-22,27-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
CH$LINK: INCHIKEY YNQYXRLLDSEUMY-CKKCRWTASA-N
CH$LINK: PUBCHEM CID:138306632

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 8.431176
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 873.5632

PK$SPLASH: splash10-00e9-0005000090-1601b50c9de229696c0f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  152.99 61 17
  269.247 33 9
  270.246 60 16
  287.278 110 30
  303.219 82 22
  303.236 266 74
  304.245 66 18
  331.263 3585 999
  359.296 90 25
  406.239 30 8
  467.258 33 9
  471.711 20 5
  481.454 50 13
  485.267 33 9
  541.295 40 11
  559.307 60 16
  568.271 20 5
  569.302 40 11
  709.473 70 19
  791.47 40 11
  799.523 20 5
  799.63 20 5
  870.837 41 11
  873.508 218 60
  873.541 1633 455
  873.562 2468 688
  873.591 1622 452
  873.627 184 51
  874.148 20 5
//