ACCESSION: MSBNK-RIKEN_IMS-LQB00253
RECORD_TITLE: PG 32:2; 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=1940; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=555

CH$NAME: PG 32:2
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₃₈H₇₁O₁₀P
CH$EXACT_MASS: 718.478487
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/b15-13-,16-14-
CH$LINK: INCHIKEY GHQNERCMPIDAAU-VMNXYWKNSA-N
CH$LINK: PUBCHEM CID:11607301

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 8.000359
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 717.4675

PK$SPLASH: splash10-0gdi-0090000600-5219fbede1ff4aa0dd06
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  152.995 74 57
  171.006 28 21
  223.093 27 21
  227.032 23 17
  227.2 248 193
  246.997 10 7
  249.063 12 9
  251.2 19 14
  253.216 1284 999
  255.229 37 28
  279.232 703 547
  283.265 16 12
  328.97 13 10
  329.022 7 5
  331.265 6 4
  363.188 13 10
  364.247 6 4
  389.216 33 25
  407.216 7 5
  410.975 19 14
  437.216 10 7
  455.234 31 24
  460.306 6 4
  463.246 54 42
  473.158 16 12
  481.25 43 33
  481.269 34 26
  487.034 7 5
  489.258 15 11
  507.266 10 7
  618.469 10 7
  627.521 18 14
  647.841 6 4
  657.515 19 14
  659.459 9 7
  699.526 6 4
  715.204 12 9
  717.434 259 201
  717.461 745 580
  717.482 543 422
  717.5 177 137
  717.567 16 12
  718.455 6 4
//