ACCESSION: MSBNK-RIKEN_IMS-LQB00250
RECORD_TITLE: PG 36:5; 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=93; MgfFile=160901_Lung_EPA_Neg_07; MgfId=445

CH$NAME: PG 36:5
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₃O₁₀P
CH$EXACT_MASS: 768.494137
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28,39-40,43-44H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,22-20-,28-26-
CH$LINK: INCHIKEY GZBZSCNQFXTELT-LPHKCNJWSA-N
CH$LINK: PUBCHEM CID:138165783

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 8.135416
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 767.481

PK$SPLASH: splash10-014i-0033000900-8c3515fb6cb4662fb51c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  78.958 50 4
  152.991 142 13
  171.007 173 16
  203.182 122 11
  209.021 71 6
  223.164 53 5
  227.031 101 9
  231.11 40 3
  233.159 31 2
  255.203 82 7
  255.232 3575 338
  255.276 35 3
  257.224 1153 109
  257.252 60 5
  279.238 50 4
  283.199 53 5
  283.251 116 10
  283.271 92 8
  285.182 42 3
  300.277 52 4
  300.32 21 1
  301.216 5514 522
  302.22 20 1
  307.616 23 2
  387.221 23 2
  391.221 174 16
  425.466 20 1
  433.237 20 1
  437.202 50 4
  465.226 40 3
  465.252 174 16
  465.281 60 5
  483.247 113 10
  483.267 398 37
  483.284 163 15
  489.231 30 2
  497.054 20 1
  511.24 121 11
  529.256 43 4
  603.378 20 1
  671.467 20 1
  693.476 20 1
  695.47 40 3
  735.452 80 7
  765.038 53 5
  765.092 60 5
  767.412 126 11
  767.449 2442 231
  767.479 10547 999
  767.557 171 16
  768.466 40 3
//