ACCESSION: MSBNK-BS-BS003727
RECORD_TITLE: Acacetin-5-O-xyloside; LC-ESI-QTOF; MS
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

CH$NAME: Acacetin-5-O-xyloside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.1107
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8811-1505.24
AC$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 623.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0000900010-d52ae8e0a209847a9693
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.9288 9 9
  415.1046 999 999
  416.1078 174 174
  417.1095 24 24
  483.0902 56 56
  484.0938 9 9
  551.0755 11 11
  666.0206 72 72
  667.0241 10 10
  831.2141 175 175
  832.2174 65 65
  833.2206 18 18
  899.1977 9 9
  1247.3203 23 23
  1248.3274 13 13
//