ACCESSION: MSBNK-BS-BS003275
RECORD_TITLE: Scopoletin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Scopoletin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₀H₈O₄
CH$EXACT_MASS: 192.0423
CH$SMILES: C(OC1=C(C(=C2C(=C1[H])C(=C(C(=O)O2)[H])[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
CH$LINK: CAS 92-61-5
CH$LINK: COMPTOX DTXSID0075368
CH$LINK: INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280460

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 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8799-1505.19
AC$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 263.4 sec

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

PK$SPLASH: splash10-0006-0901000000-f56262960dba956afd50
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  176.0118 126 126
  191.0352 999 999
  192.0384 86 86
  259.0223 36 36
  320.9912 24 24
  381.0610 60 60
  389.0841 55 55
  405.0588 32 32
  820.0721 58 58
  821.0755 27 27
//