ACCESSION: MSBNK-RIKEN_IMS-LQB00275
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 small intestine; TwoDicalId=92; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=658

CH$NAME: PG 40:8
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₇₅O₁₀P
CH$EXACT_MASS: 818.509787
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H75O10P/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/h5,7,11-14,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY GMXYXYLCBAOPHA-LNYCXSEGSA-N
CH$LINK: PUBCHEM CID:138161853

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 7.886111
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 817.5013

PK$SPLASH: splash10-016r-0073000090-4af85308f98f7276c81f
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.96 25 3
  152.995 130 19
  177.166 30 4
  229.197 152 22
  249.187 30 4
  259.241 102 15
  269.188 20 2
  270.196 25 3
  272.208 25 3
  277.22 20 2
  278.366 20 2
  279.197 26 3
  279.231 4511 667
  281.249 25 3
  283.241 717 106
  284.266 35 5
  303.232 923 136
  317.217 20 2
  327.231 2048 302
  332.195 40 5
  415.215 55 8
  433.232 21 3
  448.314 41 6
  463.225 90 13
  466.326 85 12
  467.331 70 10
  480.305 10 1
  481.241 10 1
  489.264 50 7
  507.268 85 12
  513.263 20 2
  531.258 20 2
  537.259 85 12
  555.262 62 9
  560.363 15 2
  576.372 10 1
  640.478 10 1
  658.531 10 1
  716.474 10 1
  729.464 10 1
  730.477 20 2
  745.511 10 1
  757.492 30 4
  781.517 30 4
  783.535 50 7
  799.519 36 5
  814.921 35 5
  817.499 6760 999
  817.568 84 12
  817.733 10 1
//