ACCESSION: MSBNK-Eawag-EQ305556
RECORD_TITLE: Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0pb9-9800000000-9c96b08b34fe1f567797
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
57.9757 CNS- 1 57.9757 -0.23
67.019 C4H3O- 1 67.0189 0.47
80.9805 C4HS- 1 80.9804 0.07
81.9757 C3NS- 1 81.9757 0.57
83.0503 C5H7O- 2 83.0502 0.74
97.0044 C3HN2O2- 1 97.0044 0.71
120.0254 C7H3FN- 2 120.0255 -0.59
125.0356 C5H5N2O2- 1 125.0357 -0.25
131.9915 C7H2NS- 1 131.9913 0.88
134.0411 C8H5FN- 3 134.0412 -0.23
141.0056 C6H4FNS- 1 141.0054 1.37
142.0131 C6H5FNS- 1 142.0132 -0.58
151.9976 C7H3FNS- 1 151.9976 0.38
158.0071 C9H4NS- 1 158.007 0.42
166.0131 C8H5FNS- 1 166.0132 -0.43
167.9928 C7H3FNOS- 1 167.9925 1.99
178.0133 C9H5FNS- 1 178.0132 0.38
180.0291 C9H7FNS- 1 180.0289 1.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.0346 12088.6 1
57.9757 9562517.3 999
67.019 10148.7 1
80.9805 55202.8 5
81.9757 144017.7 15
83.0503 156389.5 16
97.0044 577720.4 60
120.0254 46756.4 4
125.0356 9998.7 1
131.9915 146886.1 15
134.0411 50456 5
141.0056 166549.5 17
142.0131 110101.7 11
151.9976 9406762.4 982
158.0071 40893.8 4
166.0131 13300.2 1
167.9928 18928.2 1
178.0133 90526.2 9
180.0291 155038.7 16
//
