ACCESSION: MSBNK-RIKEN_IMS-LQB00637
RECORD_TITLE: PG 38:5; 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=45; MgfFile=160901_Lung_EPA_Neg_09; MgfId=516

CH$NAME: PG 38:5
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₇O₁₀P
CH$EXACT_MASS: 796.525437
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-
CH$LINK: INCHIKEY AUXSCXICKMGRJE-SFVLIGPRSA-N
CH$LINK: PUBCHEM CID:138122506

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 8.398577
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 795.516

PK$SPLASH: splash10-002b-0035000900-a73f545ed275dc310292
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  78.959 70 4
  96.971 20 1
  152.996 351 22
  171.008 212 13
  205.198 20 1
  209.021 49 3
  227.03 183 11
  231.217 55 3
  243.209 30 1
  245.042 30 1
  251.203 96 6
  254.437 35 2
  255.231 4747 310
  259.244 30 1
  281.245 75 4
  283.26 26 1
  285.259 765 50
  301.215 20 1
  303.22 91 5
  303.235 121 7
  303.251 35 2
  311.233 50 3
  327.231 46 3
  328.219 50 3
  329.248 9606 628
  330.256 22 1
  391.2 53 3
  391.225 156 10
  391.253 20 1
  409.231 35 2
  433.234 21 1
  465.239 101 6
  465.263 280 18
  483.251 172 11
  483.273 600 39
  522.057 10 0
  539.237 25 1
  539.281 121 7
  557.283 55 3
  721.473 36 2
  763.436 35 2
  763.476 136 8
  763.502 107 6
  763.529 85 5
  792.995 40 2
  793.048 16 1
  795.371 30 1
  795.513 15288 999
  795.674 15 0
  795.761 25 1
  795.914 16 1
  796.499 35 2
  796.554 16 1
//