MassBank Record: BS003726

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Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BS003726
RECORD_TITLE: Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Acacetin-5-O-xyloside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C21H20O9
CH$EXACT_MASS: 416.11070000000000845830072648823261260986328125
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(OC)C=C3)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c1-27-12-4-2-10(3-5-12)15-8-13(23)18-16(29-15)6-11(22)7-17(18)30-21-20(26)19(25)14(24)9-28-21/h2-8,14,19-22,24-26H,9H2,1H3/t14-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY NCCOYBTYDAMVTO-ZQEFQCJFSA-N
CH$LINK: PUBCHEM CID:134751718

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8819-1505.23
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$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$CHROMATOGRAPHY: RETENTION_TIME 623.4 sec
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 415.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-f2ba2160614419b387cb
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  151.0039 14 14
  224.0471 31 31
  239.0336 130 130
  239.0690 45 45
  240.0414 46 46
  254.0547 12 12
  267.0290 99 99
  268.0375 999 999
  269.0410 165 165
  270.0475 12 12
  283.0608 213 213
  284.0635 30 30
//