ACCESSION: MSBNK-Eawag-EQ359201
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0pb9-0090000000-4787e85eeb46d25e48eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  168.044 C11H6NO+ 1 168.0444 -2.14
  173.986 C10H3ClO+ 1 173.9867 -4.05
  203.0136 C8H9Cl2N2+ 2 203.0137 -0.89
  221.0242 C8H11Cl2N2O+ 1 221.0243 -0.47
  259.0761 C12H17Cl2N2+ 1 259.0763 -0.81
  277.0867 C12H19Cl2N2O+ 1 277.0869 -0.74
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0699 4192833.8 11
  168.044 960550.1 2
  173.986 581718.4 1
  203.0136 249964928 709
  221.0242 1042712.9 2
  259.0761 351730624 999
  277.0867 159618784 453
//