ACCESSION: MSBNK-RIKEN_IMS-LQB00671
RECORD_TITLE: PG 44:10; 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=650; MgfFile=160907_Small_Intestine_EPA_Neg_07; MgfId=807

CH$NAME: PG 44:10
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₅₀H₇₉O₁₀P
CH$EXACT_MASS: 870.541087
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY CSHJHZDRNJSEJU-LPEZNXMBSA-N
CH$LINK: PUBCHEM CID:138138398

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 8.009889
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 869.5344

PK$SPLASH: splash10-016r-0007000190-c885bca9d7f06c33a033
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  100.932 20 24
  152.997 30 37
  284.248 20 24
  285.253 40 49
  301.218 30 37
  308.218 20 24
  327.208 40 49
  329.213 23 28
  329.247 806 999
  356.192 20 24
  373.195 20 24
  391.231 20 24
  465.233 20 24
  494.351 30 37
  495.357 60 74
  542.897 20 24
  631.475 30 37
  705.463 84 104
  728.556 40 49
  787.454 20 24
  787.521 23 28
  807.576 20 24
  809.545 23 28
  833.506 20 24
  833.565 30 37
  851.577 102 126
  869.534 683 847
  869.568 193 239
  869.609 110 136
//