MassBank Record: MSBNK-Washington_State_Univ-BML00390
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
//
system version 2.2.8-SNAPSHOT