ACCESSION: MSBNK-Washington_State_Univ-BML00349
RECORD_TITLE: Scopoletin; LC-ESI-QTOF; MS2; CE 10 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 0.631

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 4.629
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 193
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-57440ce9ea74b5fd2ea7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  114.9452 37 28
  133.0268 281 210
  137.0554 78 58
  150.0296 24 18
  164.0445 52 39
  178.0242 123 92
  192.9619 26 19
  193.0483 1339 999
//