ACCESSION: MSBNK-BS-BS003292
RECORD_TITLE: 6-Methoxyluteolin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6-Methoxyluteolin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.0583
CH$SMILES: C(OC1=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
CH$LINK: CAS 520-11-6
CH$LINK: COMPTOX DTXSID10199959
CH$LINK: INCHIKEY FHHSEFRSDKWJKJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5317284

AC$INSTRUMENT: Bruker impact HD
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8831-2005.3
AC$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 528 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 315.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0ug0-0792000000-b0493b07c4cff8abe96d
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  108.0216 53 53
  110.0019 157 157
  111.0094 42 42
  119.0132 72 72
  123.0091 35 35
  124.0172 40 40
  124.9874 44 44
  132.0216 154 154
  133.0296 310 310
  134.0378 147 147
  135.0351 47 47
  135.0436 47 47
  136.9884 854 854
  137.9934 74 74
  139.0039 127 127
  146.0372 73 73
  148.0374 42 42
  149.9961 65 65
  158.0386 110 110
  159.0453 34 34
  163.0050 71 71
  164.0117 54 54
  164.9905 44 44
  165.9906 247 247
  166.9979 68 68
  170.0379 37 37
  171.0444 65 65
  172.0504 88 88
  173.0269 49 49
  174.0321 112 112
  175.0386 54 54
  185.0266 40 40
  186.0306 57 57
  187.0398 65 65
  188.0469 66 66
  191.0013 46 46
  198.0329 65 65
  199.0400 182 182
  200.0461 108 108
  201.0198 321 321
  202.0256 228 228
  203.0346 43 43
  211.0390 41 41
  213.0197 116 116
  214.0256 92 92
  215.0354 131 131
  216.0421 165 165
  226.0277 94 94
  227.0350 410 410
  228.0414 464 464
  229.0257 112 112
  230.0217 180 180
  231.0284 52 52
  239.0348 54 54
  241.0138 97 97
  242.0192 91 91
  243.0292 407 407
  244.0360 92 92
  255.0295 151 151
  256.0361 43 43
  257.0173 35 35
  269.0073 93 93
  270.0155 186 186
  271.0240 166 166
  272.0301 121 121
  273.0303 40 40
  282.0177 38 38
  283.0237 83 83
  299.0194 216 216
  300.0269 999 999
  301.0306 122 122
//