MassBank Record: MSBNK-Eawag-EA025307
ACCESSION: MSBNK-Eawag-EA025307
RECORD_TITLE: Bentazone; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 253
CH$NAME: Bentazone
CH$NAME: 2,2-bis(oxidanylidene)-3-propan-2-yl-1H-2$l^{6},1,3-benzothiadiazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N2O3S
CH$EXACT_MASS: 240.0563
CH$SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
CH$LINK: CAS
25057-89-0
CH$LINK: KEGG
C10965
CH$LINK: PUBCHEM
CID:2328
CH$LINK: INCHIKEY
ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2238
CH$LINK: COMPTOX
DTXSID0023901
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 162.9912
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0641
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a59-5900000000-1c3385e4589693a5f4e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 0.55
92.0496 C6H6N+ 1 92.0495 1.89
107.0603 C6H7N2+ 1 107.0604 -0.23
120.044 C7H6NO+ 1 120.0444 -3.5
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
80.0495 13750.5 576
92.0496 4676.5 196
107.0603 23828.2 999
120.044 5615 235
//
system version 2.2.8-SNAPSHOT