ACCESSION: MSBNK-BS-BS003271
RECORD_TITLE: Scopoletin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.07)
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.881-2005.26
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 262.8 sec

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

PK$SPLASH: splash10-004i-0903000010-279e9ecfac68f75b37fd
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  104.0267 11 11
  120.0212 25 25
  148.0167 250 250
  149.0204 18 18
  176.0118 999 999
  177.0149 79 79
  191.0351 160 160
  192.0380 17 17
  292.9748 10 10
  320.9920 12 12
  381.0614 420 420
  382.0642 71 71
  383.0674 11 11
  389.0842 34 34
  405.0585 104 104
  406.0619 19 19
  467.0281 33 33
  619.0841 11 11
  674.0358 23 23
  724.0186 14 14
  818.0687 13 13
  820.0738 147 147
  821.0764 61 61
  822.0779 17 17
//