ACCESSION: MSBNK-RIKEN_IMS-LQB00278
RECORD_TITLE: PG 40:8; 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=53; MgfFile=160729_spleen_AA_17_Neg_never; MgfId=640

CH$NAME: PG 40:8
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₇₅O₁₀P
CH$EXACT_MASS: 818.509787
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,43-44,47-48H,3-4,9-10,15-16,21-22,27-42H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
CH$LINK: INCHIKEY YICHHSJHMIIOIM-CKKCRWTASA-N
CH$LINK: PUBCHEM CID:138304869

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 7.911889
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 817.5054

PK$SPLASH: splash10-0udi-0009000030-5cb76fc4d8c3b984c0c2
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  78.961 50 0
  152.993 673 8
  163.076 60 0
  170.999 60 0
  177.086 121 1
  191.104 81 1
  205.194 786 9
  205.208 133 1
  217.197 60 0
  223.023 100 1
  227.033 63 0
  229.196 71 0
  231.198 60 0
  231.21 70 0
  231.221 81 1
  239.057 60 0
  257.226 72 0
  259.241 4765 60
  277.216 55 0
  279.232 1866 23
  283.203 50 0
  283.243 223 2
  285.205 94 1
  285.227 234 2
  301.212 101 1
  302.282 380 4
  302.307 78 0
  303.232 79379 999
  304.232 88 1
  327.215 112 1
  327.234 804 10
  329.246 45 0
  350.239 40 0
  439.218 131 1
  457.234 156 1
  457.266 50 0
  481.254 33 0
  481.493 20 0
  490.816 20 0
  507.276 23 0
  513.229 71 0
  513.264 255 3
  513.292 40 0
  531.268 1193 15
  537.239 20 0
  555.287 20 0
  569.372 20 0
  605.068 73 0
  618.469 30 0
  799.515 76 0
  814.889 111 1
  814.921 153 1
  817.203 30 0
  817.501 32724 412
  818.494 110 1
  818.705 30 0
//