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MassBank Record: MSBNK-Athens_Univ-AU110201

Mabuterol; LC-ESI-QTOF; MS2; CE: Ramp 21.8-32.7 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU110201
RECORD_TITLE: Mabuterol; LC-ESI-QTOF; MS2; CE: Ramp 21.8-32.7 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1102

CH$NAME: Mabuterol
CH$NAME: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18ClF3N2O
CH$EXACT_MASS: 310.1060
CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O
CH$IUPAC: InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
CH$LINK: CAS 56341-08-3
CH$LINK: PUBCHEM CID:3995
CH$LINK: INCHIKEY JSJCTEKTBOKRST-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3857
CH$LINK: COMPTOX DTXSID3048283

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.8-32.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 311.1152
MS$FOCUSED_ION: PRECURSOR_M/Z 311.1133
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-000i-0090000000-e4908fb238f95dc0a534
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0695 C4H9+ 1 57.0699 -6.08
  132.0683 C8H8N2+ 4 132.0682 0.61
  168.0447 C8H9ClN2+ 8 168.0449 -0.88
  181.0575 C9H7F2N2+ 7 181.0572 2.04
  182.0638 C9H8F2N2+ 6 182.065 -6.62
  190.0234 C8H7ClF2N+ 8 190.023 2.11
  192.0204 C10H7ClNO+ 9 192.0211 -3.37
  197.0283 C6H8ClF2N2O+ 7 197.0288 -2.35
  199.0258 C6H7ClF3N2+ 8 199.0244 6.75
  201.0641 C9H8F3N2+ 7 201.0634 3.44
  202.0719 C9H9F3N2+ 7 202.0712 3.49
  203.0746 C9H13ClFN2+ 8 203.0746 0.34
  217.0347 C6H9ClF3N2O+ 5 217.035 -1.44
  218.0377 C12H9ClNO+ 7 218.0367 4.73
  219.0318 C11H8ClN2O+ 7 219.032 -0.76
  235.0456 C9H10ClF2N2O+ 6 235.0444 4.88
  237.0415 C9H9ClF3N2+ 4 237.0401 5.88
  238.0445 C12H10ClFNO+ 5 238.0429 6.44
  239.0386 C11H9ClFN2O+ 6 239.0382 1.82
  240.0411 C9H10ClF3NO+ 4 240.0398 5.45
  293.1046 C13H17ClF3N2+ 1 293.1027 6.42
  294.1072 C13H18ClF3N2+ 1 294.1105 -11.3
  295.1017 C13H17ClF3NO+ 1 295.0945 24.3
  311.1146 C13H19ClF3N2O+ 1 311.1133 4.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.0695 63760 91
  132.0683 14480 20
  168.0447 3656 5
  181.0575 71124 101
  182.0638 12824 18
  190.0234 19628 28
  192.0204 4288 6
  197.0283 23260 33
  199.0258 5020 7
  201.0641 57736 82
  202.0719 150560 215
  203.0746 14416 20
  217.0347 290212 415
  218.0377 26264 37
  219.0318 72684 103
  235.0456 4152 5
  237.0415 698268 999
  238.0445 76284 109
  239.0386 186272 266
  240.0411 9700 13
  293.1046 30972 44
  294.1072 4076 5
  295.1017 9180 13
  311.1146 5788 8
//

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