ACCESSION: MSBNK-ACES_SU-AS000097
RECORD_TITLE: Clenbuterol; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Clenbuterol
CH$NAME: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
CH$COMPOUND_CLASS: Veterinary Drugs; Adrenoreceptor agonist; Amino Alcohols; Ethanolamines
CH$FORMULA: C₁₂H₁₈Cl₂N₂O
CH$EXACT_MASS: 276.0796
CH$SMILES: ClC=1C=C(C=C(Cl)C1N)C(O)CNC(C)(C)C
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.290100
AC$CHROMATOGRAPHY: UOA_RTI 322.1700
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 177.10205
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0870
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-100r-0590000000-363da30b5a6e02157a6a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.07011 367358 95
  104.04974 36028 9
  123.06596 43742 11
  131.06035 352595 91
  132.06828 2074086 538
  133.07533 68197 18
  133.07678 72817 19
  140.02596 217642 56
  141.03381 23440 6
  151.0182 209826 54
  167.03764 664489 172
  168.04491 2082236 540
  173.98802 26059 7
  185.98781 71555 19
  190.98997 30005 8
  203.01419 3850209 999
  213.061 69152 18
  221.00662 23117 6
  235.17163 25318 7
  259.0769 3477149 902
  261.0983 81940 21
  277.08606 1169856 304
  277.16284 19836 5
  277.18265 253718 66
//