ACCESSION: MSBNK-RIKEN_IMS-LQB00672
RECORD_TITLE: PG 44:11; 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=138; MgfFile=160729_spleen_EPA_09_Neg; MgfId=558

CH$NAME: PG 44:11
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₅₀H₇₇O₁₀P
CH$EXACT_MASS: 868.525437
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H77O10P/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/h5-8,11-14,17-20,23-26,29-32,36,38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-
CH$LINK: INCHIKEY XLPVYDBPWNWRKK-SUDBCHAPSA-N
CH$LINK: PUBCHEM CID:138297554

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 7.938156
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 867.519

PK$SPLASH: splash10-016r-0018000090-a9112894f73368c62ae9
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  78.956 20 1
  93.069 13 0
  100.932 14 1
  107.087 20 1
  121.101 14 1
  135.119 17 1
  137.136 16 1
  149.132 26 1
  152.996 183 13
  158.978 18 1
  161.139 12 0
  163.146 21 1
  171.008 14 1
  175.152 12 0
  177.09 14 1
  177.165 48 3
  179.179 12 0
  187.136 12 0
  189.165 23 1
  191.108 22 1
  191.175 36 2
  191.189 18 1
  193.117 19 1
  203.188 16 1
  205.119 16 1
  227.032 28 2
  229.195 262 19
  231.21 68 5
  241.009 13 0
  249.184 68 5
  251.2 34 2
  255.208 21 1
  257.224 18 1
  267.229 20 1
  279.229 24 1
  281.234 11 0
  282.353 13 0
  283.242 1762 132
  284.262 28 2
  285.259 508 38
  297.234 12 0
  301.222 13 0
  309.221 20 1
  311.237 32 2
  311.253 10 0
  326.212 29 2
  327.232 4594 346
  327.275 14 1
  328.204 12 0
  328.226 33 2
  328.242 18 1
  329.247 7620 575
  330.258 16 1
  419.252 10 0
  437.279 10 0
  438.271 10 0
  463.222 114 8
  465.228 30 2
  465.246 38 2
  472.339 9 0
  481.235 33 2
  483.242 22 1
  483.259 18 1
  489.254 9 0
  529.255 16 1
  537.225 8 0
  537.264 60 4
  537.302 15 1
  539.269 62 4
  539.289 60 4
  539.311 12 0
  547.299 8 0
  555.263 80 6
  555.284 58 4
  557.248 14 1
  557.279 88 6
  557.297 68 5
  565.265 16 1
  657.055 10 0
  780.486 16 1
  780.523 16 1
  791.483 11 0
  793.546 12 0
  807.487 11 0
  807.574 17 1
  849.516 14 1
  864.753 28 2
  864.81 28 2
  866.518 8 0
  867.442 87 6
  867.517 13251 999
  867.607 59 4
  867.797 13 0
  867.959 11 0
  868.51 46 3
  868.549 32 2
//