ACCESSION: MSBNK-Washington_State_Univ-BML00273
RECORD_TITLE: 7,3'-Dihydroxyflavone; 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 1.002

CH$NAME: 7,3'-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=C(C=C3)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H
CH$LINK: CHEMSPIDER 4536751
CH$LINK: PUBCHEM CID:5391140
CH$LINK: INCHIKEY DYARIVMCYYQNNQ-UHFFFAOYSA-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 7.394
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 117
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-015a-0920000000-4049d4f5a5743b9dce91
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  101.0371 80 24
  103.0181 72 22
  103.0291 30 9
  103.0568 78 24
  104.0271 181 55
  105.0354 163 49
  105.4516 26 8
  107.0102 75 23
  108.2649 20 6
  110.5857 41 12
  113.0385 133 40
  115.0121 39 12
  115.0186 107 32
  115.0526 98 30
  116.0328 60 18
  117.0344 3309 999
  117.0656 97 29
  117.0914 33 10
  117.1359 36 11
  117.2508 22 7
  127.0548 72 22
  127.8374 20 6
  128.0554 22 7
  128.3062 40 12
  129.0341 431 130
  129.063 20 6
  130.0399 73 22
  131.0461 84 25
  132.0215 378 114
  133.0287 483 146
  133.0647 20 6
  135.0073 1617 488
  135.0424 32 10
  135.0555 23 7
  135.0803 30 9
  135.9049 22 7
  139.0547 75 23
  140.5702 29 9
  141.0314 336 101
  141.0675 157 47
  142.0411 36 11
  142.0487 25 8
  142.7131 27 8
  143.0495 116 35
  145.0272 84 25
  145.6513 28 8
  149.0039 21 6
  151.0534 188 57
  151.0682 39 12
  152.0611 262 79
  153.0722 114 34
  153.3834 22 7
  154.043 234 71
  155.049 249 75
  155.788 24 7
  156.0586 128 39
  157.0301 126 38
  157.0616 54 16
  158.0345 77 23
  158.0451 22 7
  159.0442 233 70
  160.0149 161 49
  161.024 217 66
  161.8953 36 11
  163.0294 21 6
  165.0328 46 14
  165.0703 54 16
  167.0484 311 94
  168.061 114 34
  169.032 51 15
  169.0666 452 136
  169.0962 32 10
  170.7135 23 7
  171.0464 56 17
  178.0528 23 7
  179.0484 258 78
  180.0572 1088 328
  180.0978 40 12
  180.8883 26 8
  181.0653 312 94
  182.0368 575 174
  183.0428 435 131
  184.0453 43 13
  185.0223 297 90
  185.063 143 43
  185.1108 25 8
  187.0072 28 8
  187.0431 49 15
  191.0576 26 8
  194.0381 22 7
  195.0437 1179 356
  195.0775 29 9
  195.0882 32 10
  196.0512 1089 329
  196.0962 63 19
  197.062 310 94
  198.0252 76 23
  199.0455 60 18
  207.0385 66 20
  208.0536 441 133
  208.0938 23 7
  209.0181 26 8
  209.0623 338 102
  209.0993 40 12
  210.0355 215 65
  211.0415 221 67
  223.0388 385 116
  224.0477 1353 408
  224.0869 73 22
  224.1379 25 8
  225.0602 150 45
  235.0339 72 22
  238.1795 25 8
  251.0324 64 19
  252.0477 93 28
  252.0735 49 15
  253.0508 933 282
//