MassBank Record: MSBNK-BS-BS003285
ACCESSION: MSBNK-BS-BS003285
RECORD_TITLE: 6,7,4'-Trihydroxyisoflavone; 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$NAME: 6,7,4'-Trihydroxyisoflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.0528
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)[H])O[H])O[H])[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
CH$LINK: CAS
17817-31-1
CH$LINK: COMPTOX
DTXSID8022452
CH$LINK: INCHIKEY
GYLUFQJZYAJQDI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5284649
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 0.021
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-2005.3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 392.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0453
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-006x-0890000000-e320c8ded6c2cac7e2da
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
107.0132 40 40
111.0096 47 47
115.0555 41 41
116.0266 46 46
117.0343 371 371
119.0135 105 105
123.0082 68 68
129.0345 44 44
129.0373 44 44
132.0209 73 73
133.0283 105 105
143.0500 246 246
145.0448 79 79
147.0071 65 65
148.0168 106 106
151.0048 46 46
156.0585 50 50
157.0645 108 108
158.0542 41 41
167.0503 228 228
168.0555 58 58
169.0618 174 174
171.0450 202 202
172.0484 39 39
173.0594 57 57
176.0140 38 38
180.0582 38 38
183.0458 58 58
184.0514 81 81
185.0607 155 155
195.0452 327 327
196.0516 217 217
197.0581 89 89
199.0408 83 83
211.0400 170 170
212.0486 104 104
213.0550 165 165
223.0400 320 320
224.0482 624 624
225.0538 236 236
226.0482 41 41
239.0354 491 491
240.0424 999 999
241.0482 264 264
267.0295 102 102
268.0370 74 74
269.0453 310 310
270.0491 42 42
//