ACCESSION: MSBNK-Eawag-EQ305553
RECORD_TITLE: Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0udi-1900000000-3695d40ec197f9e0ffaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -1.44
83.0502 C5H7O- 2 83.0502 -0.58
97.0043 C3HN2O2- 1 97.0044 -0.21
125.0356 C5H5N2O2- 1 125.0357 -0.49
126.056 C6H8NO2- 1 126.0561 -0.25
139.0513 C6H7N2O2- 1 139.0513 -0.3
141.0054 C6H4FNS- 1 141.0054 -0.19
141.0669 C6H9N2O2- 1 141.067 -0.08
142.013 C6H5FNS- 1 142.0132 -1.21
151.9974 C7H3FNS- 1 151.9976 -0.8
166.0128 C8H5FNS- 1 166.0132 -2.3
167.0825 C8H11N2O2- 1 167.0826 -0.37
167.9922 C7H3FNOS- 2 167.9925 -1.94
180.0288 C9H7FNS- 1 180.0289 -0.46
193.024 C9H6FN2S- 1 193.0241 -0.83
208.0599 C11H11FNS- 1 208.0602 -1.4
221.019 C10H6FN2OS- 1 221.019 -0.07
234.0757 C13H13FNS- 1 234.0758 -0.69
262.0584 C13H11FN2OS- 1 262.0582 0.99
277.0325 C12H8FN3O2S- 3 277.0327 -0.56
277.0814 C14H14FN2OS- 2 277.0816 -0.96
320.0873 C15H15FN3O2S- 3 320.0874 -0.37
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.9756 795484.7 36
83.0502 487559.5 22
97.0043 1714166.1 77
125.0356 40225.1 1
126.056 23802.3 1
139.0513 41990.4 1
141.0054 450892 20
141.0669 68141 3
142.013 467523.7 21
151.9974 21988027.6 999
166.0128 28442.9 1
167.0825 23752.8 1
167.9922 88297.5 4
180.0288 1452705.7 66
193.024 981699.1 44
208.0599 103198.4 4
221.019 99004.8 4
234.0757 271763.8 12
262.0584 24540.8 1
277.0325 347779.1 15
277.0814 1220689.8 55
320.0873 311209.8 14
//
