ACCESSION: MSBNK-BS-BS003300
RECORD_TITLE: 7,4'-Dimethoxy-3-hydroxyflavone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.08)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7,4'-Dimethoxy-3-hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₄O₅
CH$EXACT_MASS: 298.0841
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])OC([H])([H])[H])[H])O[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3
CH$LINK: CAS 13198-99-7
CH$LINK: COMPTOX DTXSID00157285
CH$LINK: INCHIKEY IFHXSMSQHPVVSF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:265699

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8797-2005.26
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1035 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00kk-0091002000-d82ff689b60dc56f6f66
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  112.9847 52 52
  116.9284 27 27
  128.0100 48 48
  161.0244 22 22
  174.9548 15 15
  227.1657 12 12
  239.0340 71 71
  240.0355 10 10
  241.0493 28 28
  242.0556 13 13
  248.9610 22 22
  254.0575 25 25
  255.2340 13 13
  257.0812 375 375
  258.0844 60 60
  267.0291 72 72
  268.0334 18 18
  280.9828 11 11
  282.0523 418 418
  283.0553 79 79
  284.0577 11 11
  285.0759 640 640
  286.0784 104 104
  287.0845 21 21
  292.9845 13 13
  297.0759 999 999
  298.0796 178 178
  299.0815 24 24
  299.1642 11 11
  304.9819 19 19
  313.0711 102 102
  314.0754 20 20
  316.9453 16 16
  316.9826 10 10
  336.9789 11 11
  342.9788 32 32
  349.0870 11 11
  354.9809 14 14
  355.0343 21 21
  365.0630 262 262
  366.0655 63 63
  367.0684 11 11
  427.0342 45 45
  428.0385 17 17
  433.0512 19 19
  443.0061 15 15
  448.0767 16 16
  488.0028 21 21
  601.1662 15 15
  617.1406 413 413
  618.1443 153 153
  619.1504 32 32
  633.1378 17 17
  639.1439 19 19
  679.1138 47 47
  680.1136 23 23
  685.1261 77 77
  686.1318 37 37
  740.0813 88 88
  741.0786 37 37
  742.0892 11 11
  747.0982 17 17
  753.1196 16 16
  815.0857 12 12
  821.1036 13 13
  931.1956 21 21
  932.1935 13 13
  937.2049 95 95
  938.2096 52 52
  939.2128 17 17
  953.2045 10 10
  992.1575 17 17
  993.1688 11 11
  999.1744 11 11
  1005.1895 17 17
  1006.2030 11 11
  1073.1720 12 12
  1073.1982 12 12
  1251.2714 15 15
  1252.2690 12 12
  1257.2817 51 51
  1258.2848 32 32
  1259.2955 14 14
  1325.2499 11 11
  1577.3418 11 11
  1578.3468 15 15
//