ACCESSION: MSBNK-Eawag-EQ305503
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 382.1591
MS$FOCUSED_ION: PRECURSOR_M/Z 382.1595
MS$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$SPLASH: splash10-00lr-3900000000-58c9fe1b1487148b61b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.39
57.0573 C3H7N+ 1 57.0573 -0.54
72.0806 C4H10N+ 1 72.0808 -2.02
83.0289 C5H4F+ 1 83.0292 -3.31
98.0599 C5H8NO+ 1 98.06 -1.63
114.1276 C7H16N+ 1 114.1277 -1.28
116.0704 C5H10NO2+ 1 116.0706 -2.02
117.1019 C5H13N2O+ 1 117.1022 -2.64
125.1071 C7H13N2+ 1 125.1073 -1.64
127.0009 C6H4FS+ 2 127.0012 -2.8
144.0655 C6H10NO3+ 1 144.0655 -0.07
154.012 C7H5FNS+ 1 154.0121 -0.75
158.1175 C8H16NO2+ 1 158.1176 -0.54
180.0275 C9H7FNS+ 1 180.0278 -1.69
195.0383 C9H8FN2S+ 1 195.0387 -1.92
197.054 C9H10FN2S+ 1 197.0543 -1.85
296.1224 C14H19FN3OS+ 2 296.1227 -1.28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0541 2155798.6 7
57.0573 1028969.3 3
72.0806 118254674.4 389
83.0289 916593 3
98.0599 46394292.9 152
114.1276 949871.3 3
116.0704 158940824.2 523
117.1019 318132.4 1
125.1071 784223.3 2
127.0009 2248905.9 7
144.0655 339273.3 1
154.012 2739655 9
158.1175 1462434.7 4
180.0275 303194992.2 999
195.0383 304750.4 1
197.054 31512199 103
296.1224 1116413.5 3
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