ACCESSION: MSBNK-RIKEN_IMS-LQB00654
RECORD_TITLE: PG 40:6; 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=450; MgfFile=160901_Lung_EPA_Neg_09; MgfId=474

CH$NAME: PG 40:6
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₇₉O₁₀P
CH$EXACT_MASS: 822.541087
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY JAMPNNNOPHDTDM-LKVUMQLBSA-N
CH$LINK: PUBCHEM CID:138183060

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 8.180153
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 821.5315

PK$SPLASH: splash10-00e9-0053000090-227ea36361a43018f022
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  152.997 45 23
  231.2 15 7
  255.229 21 10
  279.23 45 23
  281.246 1917 999
  283.266 70 36
  285.25 35 18
  285.27 65 33
  297.266 15 7
  301.218 28 14
  328.22 16 8
  328.977 20 10
  329.246 1106 576
  329.263 285 148
  331.27 50 26
  417.243 18 9
  419.258 20 10
  435.252 15 7
  437.265 20 10
  438.273 16 8
  464.3 16 8
  465.237 41 21
  465.313 15 7
  491.272 15 7
  509.257 10 5
  509.308 10 5
  539.272 20 10
  557.285 35 18
  629.494 11 5
  629.54 11 5
  683.461 15 7
  716.483 10 5
  719.484 10 5
  734.516 10 5
  738.519 10 5
  760.625 10 5
  761.643 11 5
  803.468 20 10
  821.513 1686 879
  821.543 1327 692
  821.571 256 133
  821.599 85 44
  821.727 10 5
  822.548 10 5
//