ACCESSION: MSBNK-Washington_State_Univ-BML00390
RECORD_TITLE: Scopoletin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.629

CH$NAME: Scopoletin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₈O₄
CH$EXACT_MASS: 192.042259
CH$SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O
CH$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: CHEMSPIDER 4444113
CH$LINK: PUBCHEM CID:5280460
CH$LINK: INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0075368

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.630
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 104
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0350
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-c13de07771b151ebed9e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  104.0269 2223 999
  104.0583 83 37
  104.1212 43 19
  119.0174 59 27
  120.0144 26 12
  120.0219 642 289
  120.0544 25 11
  148.0144 263 118
  171.8806 33 15
  176.0136 38 17
  176.4056 20 9
//