ACCESSION: MSBNK-RIKEN_IMS-LQB00593
RECORD_TITLE: PE 42:4; 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 spleen; TwoDicalId=1045; MgfFile=160729_spleen_AA_16_Neg; MgfId=1610

CH$NAME: PE 42:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₇H₈₆NO₈P
CH$EXACT_MASS: 823.609102
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,45H,3-4,6,8-10,12,14-16,18,20,23-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-
CH$LINK: INCHIKEY CNFXZBRCOHOJAB-PYQGTGCGSA-N
CH$LINK: PUBCHEM CID:138136786

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 12.32646
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 822.6027

PK$SPLASH: splash10-05fr-0028000090-f81bc8da1ce0be91bfd4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  140.011 40 11
  158.975 10 2
  196.038 40 11
  246.982 15 4
  248.81 10 2
  254.663 10 2
  279.758 10 2
  283.262 1162 322
  284.262 10 2
  286.975 20 5
  314.959 10 2
  315.307 30 8
  328.987 16 4
  331.265 26 7
  341.289 11 3
  357.277 10 2
  358.165 15 4
  359.293 3608 999
  359.338 25 6
  368.963 11 3
  383.018 15 4
  406.267 10 2
  462.306 21 5
  480.297 96 26
  480.318 86 23
  513.299 10 2
  538.323 35 9
  556.34 21 5
  615.059 10 2
  629.523 10 2
  630.505 15 4
  719.588 36 9
  740.575 15 4
  762.642 18 4
  772.642 10 2
  772.695 10 2
  822.51 25 6
  822.534 81 22
  822.574 1266 350
  822.611 2404 666
  822.653 173 47
  823.639 10 2
//