ACCESSION: MSBNK-RIKEN_IMS-LQB00240
RECORD_TITLE: PG 34:0; 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 kidney; TwoDicalId=795; MgfFile=160827_Kidney_EPA_Neg_10; MgfId=1103

CH$NAME: PG 34:0
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₀H₇₉O₁₀P
CH$EXACT_MASS: 750.541087
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO
CH$IUPAC: InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)
CH$LINK: INCHIKEY KBPVYRBBONZJHF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25267633

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 9.110722
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 749.5291

PK$SPLASH: splash10-000t-0090000700-34277d190e347c206a70
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  152.997 101 39
  170.999 30 11
  227.034 43 17
  255.232 1143 451
  279.19 21 8
  281.251 20 7
  282.349 21 8
  283.262 2529 999
  303.226 23 9
  391.202 33 13
  391.231 93 36
  465.254 53 20
  483.269 140 55
  493.29 20 7
  511.297 33 13
  688.529 80 31
  717.499 30 11
  749.492 421 166
  749.512 1519 600
  749.544 1381 546
//