ACCESSION: MSBNK-RIKEN_IMS-LQB00658
RECORD_TITLE: PG 38:6; 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 small intestine; TwoDicalId=196; MgfFile=160907_Small_Intestine_AA_Neg_16_never; MgfId=719

CH$NAME: PG 38:6
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₅O₁₀P
CH$EXACT_MASS: 794.509787
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,41-42,45-46H,3-4,6,8-10,15-16,20,23,25-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY IOSMTWQOMVSNAG-DMQHYRIXSA-N
CH$LINK: PUBCHEM CID:138179182

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 7.931372
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 793.5013

PK$SPLASH: splash10-0f96-0086000900-ff1b2428c2c1cd67ca92
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  152.997 70 9
  205.195 106 14
  259.241 430 58
  279.231 6224 847
  299.39 21 2
  300.267 21 2
  300.778 21 2
  301.216 42 5
  302.982 21 2
  303.231 5190 706
  433.24 23 3
  439.221 60 8
  446.563 20 2
  489.254 60 8
  507.268 120 16
  513.261 70 9
  531.265 50 6
  551.77 23 3
  711.519 41 5
  775.504 35 4
  793.374 21 2
  793.495 7344 999
  793.615 33 4
//