ACCESSION: MSBNK-Athens_Univ-AU110204
RECORD_TITLE: Mabuterol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.3 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$FOCUSED_ION: BASE_PEAK 311.1139
MS$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$SPLASH: splash10-0uyi-0490000000-0cda70135ffbeee4d125
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0491 C8H6N+ 4 116.0495 -3.38
131.0597 C8H7N2+ 6 131.0604 -5.03
132.0678 C8H8N2+ 6 132.0682 -2.97
133.0729 C7[13]CH8N2+ 1 133.0721 6.28
134.0393 C8H5FN+ 4 134.0401 -5.88
135.0477 C8H6FN+ 4 135.0479 -1.13
142.0523 C9H6N2+ 6 142.0525 -1.95
154.0456 C8H6F2N+ 6 154.0463 -4.43
161.0509 C9H6FN2+ 7 161.051 -0.48
162.0583 C9H7FN2+ 6 162.0588 -2.88
166.0294 C8H7ClN2+ 8 166.0292 0.94
168.0209 C8H7ClNO+ 7 168.0211 -0.99
168.0447 C8H9ClN2+ 9 168.0449 -0.9
170.0162 C11H3FO+ 5 170.0162 -0.51
170.0406 C8H6F2NO+ 5 170.0412 -3.3
172.0131 C8H3F3O+ 9 172.0131 0.47
174.0518 C8H7F3N+ 6 174.0525 -3.9
181.057 C9H7F2N2+ 7 181.0572 -1.16
182.064 C9H8F2N2+ 7 182.065 -5.29
183.0681 C8[13]CH8F2N2+ 1 183.0689 -4.67
185.0442 C9H6F3N+ 6 185.0447 -2.54
186.0513 C9H7F3N+ 5 186.0525 -6.4
190.0228 C8H7ClF2N+ 8 190.023 -0.8
191.0273 C7[13]CH7ClF2N+ 1 191.0269 2.4
192.0204 C8H7[37]ClF2N+ 1 192.0206 -0.93
197.0276 C9H7ClFN2+ 8 197.0276 -0.4
198.0305 C11[13]CH4FNO+ 1 198.031 -3
199.0245 C9H7[37]ClFN2+ 1 199.0252 -3.43
200.0075 C9H5ClF2N+ 7 200.0073 0.78
201.0633 C9H8F3N2+ 6 201.0634 -0.77
202.0713 C9H9F3N2+ 7 202.0712 0.23
203.0741 C8[13]CH9F3N2+ 1 203.0751 -5.25
208.0133 C8H6ClF3N+ 7 208.0135 -0.93
217.0339 C9H8ClF2N2+ 6 217.0339 0.28
218.0374 C12H9ClNO+ 7 218.0367 3.16
219.0309 C11H8ClN2O+ 7 219.032 -4.84
220.033 C12H9[37]ClNO+ 1 220.0343 -5.94
237.0401 C9H9ClF3N2+ 4 237.0401 0.11
238.0436 C11[13]CH6F3NO+ 1 238.0435 0.26
239.0382 C9H9[37]ClF3N2+ 1 239.0377 2.3
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
116.0491 664 6
131.0597 1720 15
132.0678 11676 106
133.0729 1220 11
134.0393 808 7
135.0477 796 7
142.0523 596 5
154.0456 2004 18
161.0509 2916 26
162.0583 2784 25
166.0294 992 9
168.0209 648 5
168.0447 2328 21
170.0162 1824 16
170.0406 764 6
172.0131 652 5
174.0518 2004 18
181.057 35352 322
182.064 18612 169
183.0681 1128 10
185.0442 632 5
186.0513 576 5
190.0228 24076 219
191.0273 1692 15
192.0204 4544 41
197.0276 13836 126
198.0305 1164 10
199.0245 3464 31
200.0075 2816 25
201.0633 19304 175
202.0713 109632 999
203.0741 5232 47
208.0133 752 6
217.0339 76728 699
218.0374 4660 42
219.0309 15048 137
220.033 576 5
237.0401 13216 120
238.0436 804 7
239.0382 2924 26
//
