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MassBank Record: MSBNK-Eawag-EQ305555

Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ305555
RECORD_TITLE: Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3055

CH$NAME: Benthiavalicarb-isopropyl
CH$NAME: Isopropyl (1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxo-2-butanyl)carbamate
CH$NAME: propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1, 3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24FN3O3S
CH$EXACT_MASS: 381.15224
CH$SMILES: CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
CH$IUPAC: InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1
CH$LINK: CAS 177406-68-7
CH$LINK: PUBCHEM CID:53297381
CH$LINK: INCHIKEY USRKFGIXLGKMKU-ABAIWWIYSA-N
CH$LINK: CHEMSPIDER 11677329
CH$LINK: COMPTOX DTXSID9058232

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 320.0875
MS$FOCUSED_ION: PRECURSOR_M/Z 380.145
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 1.9.6

PK$SPLASH: splash10-0udi-3900000000-267f0fec61348697435f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -1.1
  81.9756 C3NS- 1 81.9757 -1.26
  83.0502 C5H7O- 2 83.0502 -0.46
  97.0043 C3HN2O2- 1 97.0044 -0.11
  120.0254 C7H3FN- 2 120.0255 -0.67
  125.0355 C5H5N2O2- 1 125.0357 -1.21
  131.9913 C7H2NS- 1 131.9913 -0.56
  134.041 C8H5FN- 3 134.0412 -0.98
  141.0054 C6H4FNS- 1 141.0054 -0.05
  142.013 C6H5FNS- 1 142.0132 -1.21
  151.9975 C7H3FNS- 1 151.9976 -0.67
  166.0132 C8H5FNS- 1 166.0132 -0.31
  167.9925 C7H3FNOS- 1 167.9925 0.02
  178.0132 C9H5FNS- 1 178.0132 0.05
  180.0289 C9H7FNS- 1 180.0289 0.1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.9756 5974164.9 333
  81.9756 70414.9 3
  83.0502 285477 15
  97.0043 1102023.6 61
  120.0254 56602.7 3
  125.0355 20765.1 1
  131.9913 65875.6 3
  134.041 44894.5 2
  141.0054 302320.2 16
  142.013 194790.2 10
  151.9975 17907244.1 999
  166.0132 19589.1 1
  167.9925 22977 1
  178.0132 102188.8 5
  180.0289 547723.9 30
//

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