ACCESSION: MSBNK-Eawag-EQ305504
RECORD_TITLE: Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-001i-4900000000-5fb038fafeaae0da3c8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.12
  57.0573 C3H7N+ 1 57.0573 -0.36
  72.0806 C4H10N+ 1 72.0808 -2.02
  83.0289 C5H4F+ 1 83.0292 -3.67
  98.0599 C5H8NO+ 1 98.06 -1.53
  114.1275 C7H16N+ 1 114.1277 -1.54
  116.0704 C5H10NO2+ 1 116.0706 -1.94
  127.001 C6H4FS+ 2 127.0012 -1.86
  154.0117 C7H5FNS+ 1 154.0121 -2.56
  180.0275 C9H7FNS+ 1 180.0278 -1.64
  197.054 C9H10FN2S+ 1 197.0543 -1.54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0542 3357626.4 10
  57.0573 1349735 4
  72.0806 122725016.3 394
  83.0289 1181021.9 3
  98.0599 66325817.3 213
  114.1275 876478.1 2
  116.0704 95249819.2 306
  127.001 8703102.9 28
  154.0117 3394995.7 10
  180.0275 310468855.9 999
  197.054 5886011.1 18
//