ACCESSION: MSBNK-RIKEN_IMS-LQB00236
RECORD_TITLE: PG 30:0; 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=187; MgfFile=160901_Lung_EPA_Neg_07; MgfId=456

CH$NAME: PG 30:0
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₃₆H₇₁O₁₀P
CH$EXACT_MASS: 694.478487
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO
CH$IUPAC: InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)
CH$LINK: INCHIKEY ZAXBYLHGBBMAAY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:20843301

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 8.180974
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 693.4677

PK$SPLASH: splash10-002f-0090008000-8faac0237c0e80403ef0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  152.996 80 38
  171.007 25 11
  209.022 26 12
  223.089 16 7
  226.495 16 7
  227.035 45 21
  227.2 2094 999
  255.231 836 399
  277.032 15 7
  281.256 11 5
  283.26 45 21
  285.264 10 4
  363.193 48 22
  391.195 25 11
  391.226 60 28
  409.207 10 4
  437.225 45 21
  455.235 30 14
  465.258 65 31
  465.276 35 16
  483.253 55 26
  483.267 50 23
  483.284 45 21
  629.548 10 4
  661.393 10 4
  691.275 10 4
  693.335 10 4
  693.437 549 262
  693.454 1407 671
  693.478 548 261
  693.491 495 236
  694.454 12 5
//