ACCESSION: MSBNK-Eawag-EQ359203
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3592

CH$NAME: Clenbuterol
CH$NAME: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈Cl₂N₂O
CH$EXACT_MASS: 276.07962
CH$SMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
CH$LINK: CAS 50499-60-0
CH$LINK: CHEBI 174690
CH$LINK: PUBCHEM CID:2783
CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2681
CH$LINK: COMPTOX DTXSID7022833

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 277.0862
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0uyi-0970000000-180db1557f9de0905570
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.47
  60.0444 C2H6NO+ 1 60.0444 0.16
  104.0492 C7H6N+ 1 104.0495 -2.74
  131.0604 C8H7N2+ 1 131.0604 -0.11
  132.0681 C8H8N2+ 1 132.0682 -0.53
  140.026 C7H7ClN+ 2 140.0262 -1.02
  151.0183 C8H6ClN+ 2 151.0183 -0.39
  167.037 C8H8ClN2+ 2 167.0371 -0.19
  168.0448 C11H6NO+ 2 168.0444 2.38
  169.0289 C8H8ClNO+ 2 169.0289 0.16
  173.9871 C10H3ClO+ 2 173.9867 2.16
  176.0033 C7H8Cl2N+ 1 176.0028 2.38
  185.9871 C8H6Cl2N+ 2 185.9872 -0.44
  203.0136 C8H9Cl2N2+ 2 203.0137 -0.69
  221.0243 C8H11Cl2N2O+ 1 221.0243 -0.02
  259.0762 C12H17Cl2N2+ 1 259.0763 -0.58
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 36161056 113
  60.0444 356314.8 1
  104.0492 348368.8 1
  131.0604 39666612 124
  132.0681 141087536 442
  140.026 1908896 5
  151.0183 4153163 13
  167.037 66004912 207
  168.0448 100664456 315
  169.0289 340532 1
  173.9871 614127.2 1
  176.0033 637934.3 2
  185.9871 12860887 40
  203.0136 318422944 999
  221.0243 3061054.8 9
  259.0762 1018635.4 3
//