ACCESSION: MSBNK-Washington_State_Univ-BML01637
RECORD_TITLE: Thermopsoside, crotonoyl; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.150

CH$NAME: Thermopsoside, crotonoyl
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₂₆O₁₂
CH$EXACT_MASS: 530.142426
CH$SMILES: C/C=C/C(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O
CH$IUPAC: InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+
CH$LINK: CHEMSPIDER 22905582
CH$LINK: PUBCHEM CID:24208689
CH$LINK: INCHIKEY OAZSPRBLFZZMMR-ONEGZZNKSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.482
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 299
MS$FOCUSED_ION: PRECURSOR_M/Z 529.1351
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001j-0090000000-280499b1ac889a605612
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  116.9582 22 14
  149.9916 26 17
  241.0055 21 13
  255.0303 748 475
  255.0737 22 14
  255.0856 21 13
  256.0327 33 21
  266.0023 21 13
  268.0338 35 22
  269.0455 103 65
  283.023 1350 858
  283.0638 119 76
  283.0946 54 34
  283.1311 24 15
  283.1785 21 13
  283.2577 33 21
  284.0309 1205 766
  284.065 31 20
  284.0832 25 16
  284.6782 22 14
  284.739 24 15
  285.0394 246 156
  285.0928 25 16
  297.0413 340 216
  297.0574 35 22
  298.0502 277 176
  299.0551 1572 999
  299.1102 68 43
  299.1333 29 18
  299.2125 35 22
  311.0511 39 25
  313.031 320 203
  327.0515 34 22
  340.06 23 15
  385.0601 21 13
  428.0742 49 31
  429.0815 113 72
  445.0788 20 13
  446.0948 25 16
  495.0885 21 13
  497.0862 35 22
  514.1059 208 132
  514.1233 47 30
  514.149 38 24
//