ACCESSION: MSBNK-Eawag-EQ305552
RECORD_TITLE: Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0fmi-0769000000-9d3834addf11e0fd7188
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -2.13
83.0502 C5H7O- 2 83.0502 -0.34
97.0043 C3HN2O2- 1 97.0044 -0.42
98.0611 C5H8NO- 1 98.0611 0.03
124.0767 C7H10NO- 1 124.0768 -0.38
126.056 C6H8NO2- 1 126.0561 -0.25
139.051 C6H7N2O2- 1 139.0513 -1.95
141.0054 C6H4FNS- 1 141.0054 0.02
141.0669 C6H9N2O2- 1 141.067 -0.43
142.013 C6H5FNS- 1 142.0132 -1.21
151.9975 C7H3FNS- 1 151.9976 -0.6
167.0824 C8H11N2O2- 1 167.0826 -1.02
167.9926 C7H3FNOS- 1 167.9925 0.74
180.0288 C9H7FNS- 1 180.0289 -0.23
193.024 C9H6FN2S- 1 193.0241 -0.37
208.0601 C11H11FNS- 1 208.0602 -0.11
221.019 C10H6FN2OS- 2 221.019 -0.21
234.0756 C13H13FNS- 1 234.0758 -0.82
243.0949 C14H12FN2O- 1 243.0939 4.09
262.0581 C13H11FN2OS- 2 262.0582 -0.31
277.0327 C12H8FN3O2S- 4 277.0327 -0.02
277.0815 C14H14FN2OS- 2 277.0816 -0.42
320.0873 C15H15FN3O2S- 3 320.0874 -0.47
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.9756 110390.4 8
83.0502 246573 17
97.0043 424280.2 30
98.0611 18025.9 1
124.0767 15662.5 1
126.056 62053.6 4
139.051 88484.9 6
141.0054 133280.5 9
141.0669 40450.9 2
142.013 275733.2 19
151.9975 8348979.7 605
167.0824 101299.1 7
167.9926 68803.8 4
180.0288 1000262.9 72
193.024 679862.1 49
208.0601 20251.5 1
221.019 220935.4 16
234.0756 201044.2 14
243.0949 27142.8 1
262.0581 16591.4 1
277.0327 1284582.5 93
277.0815 8350415.1 605
320.0873 13778028 999
//