ACCESSION: MSBNK-RIKEN_IMS-LQB00625
RECORD_TITLE: PG 32:1; 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 muscle; TwoDicalId=543; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=583

CH$NAME: PG 32:1
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₃₈H₇₃O₁₀P
CH$EXACT_MASS: 720.494137
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C38H73O10P/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/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14-
CH$LINK: INCHIKEY NOFOTAHTYLXZNV-PEZBUJJGSA-N
CH$LINK: PUBCHEM CID:138220866

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 8.253181
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 719.4861

PK$SPLASH: splash10-0gb9-0090000600-561d24fabaa88536a59f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  152.996 104 44
  171.0 74 31
  223.081 20 8
  227.2 685 294
  253.218 1503 647
  255.232 1304 561
  280.368 20 8
  281.237 194 83
  281.251 387 166
  283.263 20 8
  308.96 20 8
  389.211 63 27
  391.221 53 22
  417.237 53 22
  437.225 20 8
  455.236 30 12
  463.243 90 38
  465.256 60 25
  481.256 70 30
  483.272 81 34
  491.3 20 8
  509.284 53 22
  627.51 30 12
  641.535 20 8
  645.485 20 8
  659.54 50 21
  673.667 21 9
  711.837 21 9
  719.437 207 89
  719.479 2323 999
  719.512 352 151
//