ACCESSION: MSBNK-Washington_State_Univ-BML00342
RECORD_TITLE: 3,7,4'-Trihydroxyflavone; 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 0.954

CH$NAME: 3,7,4'-Trihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.052823
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H
CH$LINK: CAS 2034-65-3
CH$LINK: CHEMSPIDER 4444930
CH$LINK: PUBCHEM CID:5281611
CH$LINK: INCHIKEY OBWHQJYOOCRPST-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90174249

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 7.030
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 195
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-02mj-0950000000-a4e210f822813b8da60f
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  105.034 276 413
  115.0548 34 51
  117.035 107 160
  119.0124 105 157
  120.0195 128 192
  121.0278 253 379
  123.0091 32 48
  130.0413 37 55
  132.0222 203 304
  133.0287 45 67
  135.0086 193 289
  139.0553 23 34
  141.0647 42 63
  141.074 61 91
  142.042 35 52
  143.051 99 148
  147.0102 107 160
  148.0162 44 66
  149.0251 100 150
  156.0206 21 31
  156.0617 37 55
  158.0361 25 37
  159.0445 31 46
  161.0317 22 33
  167.0491 392 587
  168.062 92 138
  169.0278 32 48
  169.0604 154 231
  169.07 86 129
  170.0344 27 40
  171.0427 118 177
  174.9974 46 69
  182.0382 149 223
  183.0342 29 43
  183.0469 49 73
  184.0523 71 106
  185.019 20 30
  185.0582 88 132
  186.0282 43 64
  195.0447 667 999
  196.0533 177 265
  197.03 23 34
  197.0601 96 144
  198.0309 25 37
  199.037 86 129
  208.054 21 31
  210.0289 108 162
  211.0397 639 957
  213.0554 74 111
  223.0386 554 830
  223.0847 34 51
  223.1141 21 31
  224.048 269 403
  226.0256 26 39
  239.0343 462 692
  239.0707 27 40
  240.0465 25 37
  241.0439 22 33
  241.0684 20 30
  251.037 277 415
  252.043 86 129
  268.0371 42 63
  269.0442 223 334
//