ACCESSION: MSBNK-Eawag-EQ305505
RECORD_TITLE: Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-001i-4900000000-63740493719e64d4ed93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0495 C3H6N+ 1 56.0495 -0.46
  57.0572 C3H7N+ 1 57.0573 -1.24
  62.0236 CH4NO2+ 1 62.0237 -0.88
  70.065 C4H8N+ 1 70.0651 -2.08
  72.0806 C4H10N+ 1 72.0808 -2.3
  74.0235 C2H4NO2+ 1 74.0237 -1.96
  83.0289 C5H4F+ 1 83.0292 -3.31
  98.0599 C5H8NO+ 1 98.06 -1.74
  116.0704 C5H10NO2+ 1 116.0706 -2.02
  127.001 C6H4FS+ 2 127.0012 -1.94
  154.0119 C7H5FNS+ 1 154.0121 -1.52
  180.0275 C9H7FNS+ 1 180.0278 -1.75
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 6225441.2 18
  56.0495 842015.1 2
  57.0572 3720636.1 10
  62.0236 868060.3 2
  70.065 837310.2 2
  72.0806 141103242.3 414
  74.0235 780116 2
  83.0289 3891033.7 11
  98.0599 76403695.6 224
  116.0704 42295682.3 124
  127.001 51848602 152
  154.0119 10441270.4 30
  180.0275 340123783.9 999
//