ACCESSION: MSBNK-RIKEN_IMS-LQB00237
RECORD_TITLE: PG 32:0; 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=20; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=750

CH$NAME: PG 32:0
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₃₈H₇₅O₁₀P
CH$EXACT_MASS: 722.509787
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H75O10P/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/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)
CH$LINK: INCHIKEY BIABMEZBCHDPBV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70963375
CH$LINK: PUBCHEM CID:65144

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 8.578336
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 721.4993

PK$SPLASH: splash10-0a4i-0090000300-96c6950cf22d59bda2d6
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  78.959 694 5
  96.97 100 0
  134.985 73 0
  152.995 3350 24
  171.005 1756 13
  209.021 541 4
  227.032 1163 8
  227.199 141 1
  237.22 112 0
  245.037 90 0
  254.413 81 0
  254.428 209 1
  254.439 413 3
  255.03 63 0
  255.103 138 1
  255.233 134330 999
  256.233 121 0
  283.27 40 0
  303.241 61 0
  391.189 174 1
  391.223 4139 30
  400.975 33 0
  409.218 153 1
  409.249 112 0
  433.227 50 0
  440.175 31 0
  463.792 31 0
  465.247 1808 13
  465.264 3083 22
  465.285 484 3
  481.757 21 0
  483.235 263 1
  483.274 5890 43
  484.274 21 0
  486.599 20 0
  487.196 20 0
  509.331 96 0
  510.126 113 0
  647.449 131 0
  647.499 60 0
  689.458 204 1
  689.494 234 1
  719.172 101 0
  719.205 163 1
  719.239 236 1
  719.3 62 0
  720.865 39 0
  721.183 33 0
  721.499 52731 392
  722.26 39 0
  722.512 110 0
//