ACCESSION: MSBNK-Eawag-EQ305502
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-015a-1900000000-25a530cc49bfa4b4c5b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.57
56.0493 C3H6N+ 1 56.0495 -2.95
57.0571 C3H7N+ 1 57.0573 -3.17
72.0806 C4H10N+ 1 72.0808 -2.02
98.0599 C5H8NO+ 1 98.06 -1.53
114.1276 C7H16N+ 1 114.1277 -1.28
116.0704 C5H10NO2+ 1 116.0706 -1.85
117.1018 C5H13N2O+ 1 117.1022 -3.33
125.107 C7H13N2+ 1 125.1073 -2.68
144.0653 C6H10NO3+ 1 144.0655 -1.39
154.0118 C7H5FNS+ 1 154.0121 -2.37
158.1174 C8H16NO2+ 1 158.1176 -1.23
180.0275 C9H7FNS+ 1 180.0278 -1.58
186.1122 C9H16NO3+ 1 186.1125 -1.66
195.0381 C9H8FN2S+ 1 195.0387 -2.79
197.054 C9H10FN2S+ 1 197.0543 -1.64
296.1224 C14H19FN3OS+ 2 296.1227 -1.24
322.1016 C15H17FN3O2S+ 2 322.102 -1.16
340.1122 C15H19FN3O3S+ 2 340.1126 -1.05
382.159 C18H25FN3O3S+ 1 382.1595 -1.41
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0541 963481.2 3
56.0493 338053 1
57.0571 329401.5 1
72.0806 79422695.7 290
98.0599 19106085.7 69
114.1276 1256527.6 4
116.0704 272745846.1 999
117.1018 1246856.5 4
125.107 422861.8 1
144.0653 13266535.8 48
154.0118 1131593.9 4
158.1174 13726135.1 50
180.0275 177170072.6 648
186.1122 1036875.1 3
195.0381 371280.8 1
197.054 183255431.8 671
296.1224 58005761.5 212
322.1016 7214077.6 26
340.1122 3051487.9 11
382.159 2779704.6 10
//