ACCESSION: MSBNK-RIKEN_IMS-LQB00259
RECORD_TITLE: PG 38:4; 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=74; MgfFile=160901_Lung_AA_Neg_17; MgfId=746

CH$NAME: PG 38:4
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₉O₁₀P
CH$EXACT_MASS: 798.541087
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H79O10P/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/h5,7,11,13,17,19,22,24,41-42,45-46H,3-4,6,8-10,12,14-16,18,20-21,23,25-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,24-22-
CH$LINK: INCHIKEY JDHPBMPBPWNFFB-ZKVKLVECSA-N
CH$LINK: PUBCHEM CID:138183909

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 8.798367
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 797.5328

PK$SPLASH: splash10-0udj-0046000900-9d50f701a56c910823ae
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  78.959 326 12
  120.969 100 3
  138.983 122 4
  152.994 827 30
  163.073 50 1
  171.006 317 11
  177.093 63 2
  191.112 73 2
  194.998 80 2
  195.01 152 5
  205.121 50 1
  205.177 60 2
  205.198 470 17
  209.019 100 3
  217.193 80 2
  227.03 389 14
  231.212 110 4
  253.214 60 2
  255.238 91 3
  259.243 2304 86
  282.376 113 4
  282.419 50 1
  283.262 13268 496
  283.366 49 1
  285.206 63 2
  285.226 183 6
  301.214 72 2
  302.274 101 3
  302.293 134 5
  302.888 43 1
  303.23 26724 999
  304.231 131 4
  331.261 113 4
  419.225 91 3
  419.254 327 12
  419.274 112 4
  437.257 93 3
  439.216 80 2
  461.245 164 6
  461.272 226 8
  479.265 642 24
  479.295 154 5
  481.234 141 5
  493.28 370 13
  493.314 111 4
  499.231 91 3
  511.258 61 2
  511.287 956 35
  511.316 563 21
  511.345 50 1
  511.646 23 0
  513.254 193 7
  513.283 70 2
  531.27 81 3
  723.479 40 1
  763.039 40 1
  765.44 232 8
  765.483 3479 130
  765.514 6093 227
  766.507 45 1
  794.965 41 1
  795.008 91 3
  796.387 34 1
  797.007 30 1
  797.504 4869 182
  797.53 21140 791
  797.612 102 3
  798.513 55 2
  798.547 103 3
//