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MassBank Record: MSBNK-Athens_Univ-AU203001

Acetochlor-ESA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU203001
RECORD_TITLE: Acetochlor-ESA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2030

CH$NAME: Acetochlor-ESA
CH$NAME: Acetochlor esa
CH$NAME: 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO5S
CH$EXACT_MASS: 315.1140438
CH$SMILES: CCOCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1CC
CH$IUPAC: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
CH$LINK: CAS 187022-11-3
CH$LINK: CHEBI 83452
CH$LINK: PUBCHEM CID:6426848
CH$LINK: INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932268
CH$LINK: COMPTOX DTXSID6037483

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1213
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0190000000-7c23be2c36fcd12f8e39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.1127 C4H20O3S+ 3 148.1128 -0.61
  270.0801 C12H16NO4S+ 1 270.0795 2.38
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  148.1127 2444 168
  270.0801 14572 999
//

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