ACCESSION: MSBNK-Athens_Univ-AU110102
RECORD_TITLE: Terbutaline; LC-ESI-QTOF; MS2; CE: 20 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 1101

CH$NAME: Terbutaline
CH$NAME: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₉NO₃
CH$EXACT_MASS: 225.1364935
CH$SMILES: CC(C)(C)NCC(c1cc(cc(c1)O)O)O
CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
CH$LINK: CAS 23031-25-6
CH$LINK: CHEBI 9449
CH$LINK: KEGG D08570
CH$LINK: PUBCHEM CID:5403
CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5210
CH$LINK: COMPTOX DTXSID7021310

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.1 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$FOCUSED_ION: BASE_PEAK 220.1442
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1438
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$SPLASH: splash10-0udi-0900000000-3148282c5452a80b16c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0587 C7H9O2+ 1 125.0597 -8.07
  135.0439 C8H7O2+ 1 135.0441 -1.04
  152.0701 C8H10NO2+ 1 152.0706 -3.09
  153.0725 C7[13]CH10NO2+ 1 153.0745 -12.96
  170.0801 C8H12NO3+ 1 170.0812 -6.39
  226.1451 C12H20NO3+ 1 226.1438 6.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  125.0587 1564 60
  135.0439 612 23
  152.0701 25928 999
  153.0725 2488 95
  170.0801 612 23
  226.1451 504 19
//