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MassBank Record: MSBNK-Athens_Univ-AU110205

Mabuterol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU110205
RECORD_TITLE: Mabuterol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
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$EXACT_MASS: 310.1059755
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 311.113
MS$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 2.0.2

PK$SPLASH: splash10-0f89-0930000000-69d6b50c15863bceeb90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0489 C8H6N+ 5 116.0495 -4.8
  117.0564 C8H7N+ 5 117.0573 -7.82
  127.0358 C7H5F2+ 5 127.0354 2.91
  131.0597 C8H7N2+ 6 131.0604 -5.37
  132.0674 C8H8N2+ 6 132.0682 -5.79
  133.0736 C7[13]CH8N2+ 1 133.0721 11.24
  134.0389 C8H5FN+ 5 134.0401 -8.72
  134.0575 ClF3H12NO+ 7 134.0554 15.92
  135.0467 C8H6FN+ 5 135.0479 -8.44
  140.026 C7H7ClN+ 5 140.0262 -0.86
  141.0415 CH9ClF3N2+ 6 141.0401 10.04
  142.052 C9H6N2+ 7 142.0525 -4.14
  143.0565 CH11ClF3N2+ 6 143.0557 5.17
  150.0098 C11H2O+ 6 150.01 -1.18
  151.0173 C11H3O+ 7 151.0178 -3.29
  154.0454 C8H6F2N+ 6 154.0463 -5.61
  155.0529 C8H7F2N+ 6 155.0541 -7.87
  159.0555 C9H7N2O+ 6 159.0553 1.05
  161.0501 C9H6FN2+ 6 161.051 -5.2
  162.0582 C9H7FN2+ 6 162.0588 -3.56
  165.0382 C9H5F2N+ 7 165.0385 -1.49
  166.0291 C8H7ClN2+ 9 166.0292 -0.97
  166.0449 C9H6F2N+ 6 166.0463 -8.5
  167.0381 C5H9ClFN2O+ 8 167.0382 -0.55
  168.0237 C11H3FN+ 6 168.0244 -4.46
  168.0441 C11H6NO+ 8 168.0444 -1.66
  169.0496 C3H11ClF3NO+ 7 169.0476 12.08
  170.0163 C11H3FO+ 5 170.0162 0.59
  170.0421 C5H9ClF2N2+ 6 170.0417 2.33
  171.0208 C6H7ClF3+ 5 171.0183 14.74
  172.0132 C8H6[37]ClFN+ 1 172.0143 -6.3
  174.0516 C8H7F3N+ 5 174.0525 -5.27
  174.9991 C10HF2O+ 7 174.999 0.57
  175.0583 C5H12ClF2NO+ 5 175.057 7.31
  176.007 C10H2F2O+ 8 176.0068 0.98
  177.0206 C12H3NO+ 9 177.0209 -2.03
  181.0567 C9H7F2N2+ 7 181.0572 -2.73
  182.0642 C9H8F2N2+ 7 182.065 -4.5
  183.0681 C8[13]CH8F2N2+ 1 183.0689 -4.56
  184.0377 C9H5F3N+ 8 184.0369 4.68
  185.043 C9H6F3N+ 5 185.0447 -8.84
  186.0514 C9H7F3N+ 6 186.0525 -6.03
  187.0496 C7H11ClF3+ 8 187.0496 -0.15
  188.0071 C8H5ClF2N+ 7 188.0073 -0.96
  189.0143 C11H3F2O+ 7 189.0146 -1.74
  190.0223 C11H4F2O+ 7 190.0225 -0.81
  191.0263 C10[13]CH4F2O+ 1 191.0264 -0.63
  192.0193 C8H7[37]ClF2N+ 1 192.0206 -6.35
  197.0273 C12H4FNO+ 8 197.0271 0.97
  198.0314 C11[13]CH4FNO+ 1 198.031 1.85
  199.0244 C9H7[37]ClFN2+ 1 199.0252 -3.92
  200.0074 C9H5ClF2N+ 7 200.0073 0.24
  201.0628 C9H8F3N2+ 5 201.0634 -2.81
  202.0707 C9H9F3N2+ 5 202.0712 -2.64
  203.0739 C8[13]CH9F3N2+ 1 203.0751 -5.98
  208.0132 C11H3F3O+ 7 208.0131 0.63
  210.0086 C13H5ClN+ 9 210.0105 -9.24
  216.026 C9H7ClF2N2+ 6 216.026 -0.16
  217.0335 C12H5F2NO+ 6 217.0334 0.59
  218.037 C11[13]CH5F2NO+ 1 218.0373 -1.46
  219.0306 C9H8[37]ClF2N2+ 1 219.0315 -3.86
  237.0394 C12H6F3NO+ 4 237.0396 -0.72
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  116.0489 1268 21
  117.0564 344 5
  127.0358 1080 18
  131.0597 4792 82
  132.0674 12760 219
  133.0736 1800 31
  134.0389 2232 38
  134.0575 388 6
  135.0467 3456 59
  140.026 1048 18
  141.0415 608 10
  142.052 1848 31
  143.0565 544 9
  150.0098 948 16
  151.0173 364 6
  154.0454 6088 104
  155.0529 2372 40
  159.0555 348 5
  161.0501 4948 85
  162.0582 6240 107
  165.0382 936 16
  166.0291 908 15
  166.0449 1100 18
  167.0381 424 7
  168.0237 676 11
  168.0441 2820 48
  169.0496 312 5
  170.0163 4556 78
  170.0421 460 7
  171.0208 464 7
  172.0132 920 15
  174.0516 4356 75
  174.9991 424 7
  175.0583 660 11
  176.007 480 8
  177.0206 612 10
  181.0567 24456 421
  182.0642 50320 867
  183.0681 2512 43
  184.0377 468 8
  185.043 924 15
  186.0514 592 10
  187.0496 392 6
  188.0071 880 15
  189.0143 908 15
  190.0223 33588 579
  191.0263 2192 37
  192.0193 6112 105
  197.0273 7540 129
  198.0314 664 11
  199.0244 1856 31
  200.0074 2768 47
  201.0628 9416 162
  202.0707 57944 999
  203.0739 2828 48
  208.0132 912 15
  210.0086 348 5
  216.026 336 5
  217.0335 9536 164
  218.037 940 16
  219.0306 2604 44
  237.0394 396 6
//

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