MassBank Record: BS003723

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Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

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

ACCESSION: BS003723
RECORD_TITLE: Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8819-1505.23
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$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$FOCUSED_ION: PRECURSOR_M/Z 415.1039
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0040900000-4b4a94d4a89d1a40e895
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  268.0381 13 13
  283.0613 423 423
  284.0635 59 59
  285.0670 14 14
  325.0732 6 6
  415.1039 999 999
  416.1080 118 118
  417.1129 15 15
//