MassBank Record: BS003725

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Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

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

ACCESSION: BS003725
RECORD_TITLE: Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8813-1505.23
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$FOCUSED_ION: PRECURSOR_M/Z 415.1041
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00lr-0090000000-add436eb7d2c1a005621
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  224.0459 18 18
  239.0344 44 44
  239.0698 34 34
  240.0405 15 15
  252.0407 14 14
  254.0583 18 18
  255.0643 13 13
  267.0285 33 33
  268.0372 750 750
  269.0416 100 100
  270.0428 17 17
  282.0522 25 25
  283.0609 999 999
  284.0648 136 136
  285.0642 13 13
  415.1041 10 10
//