MassBank Record: MSBNK-Univ_Connecticut-CO000448
ACCESSION: MSBNK-Univ_Connecticut-CO000448
RECORD_TITLE: Terbutaline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Terbutaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H19NO3
CH$EXACT_MASS: 225.13649
CH$SMILES: [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
CH$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$LINK: PUBCHEM
CID:5403
CH$LINK: INCHIKEY
XWTYSIMOBUGWOL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021310
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 226.14443
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a6r-1900000000-4a9c0ddb9af4ce93b4ae
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0696 1000.851 100
68.9964 457.984 46
77.0386 489.846 49
79.0542 858.689 86
82.0645 181.442 18
84.0805 402.286 40
91.053 146.419 15
95.0491 149.459 15
97.0642 122.218 12
106.065 203.575 20
107.049 10000 999
109.0285 100.036 10
109.0639 369.938 37
110.0359 366.168 37
110.0596 915.359 91
123.0433 126.353 13
125.0591 8518.789 851
134.0591 384.41 38
135.0431 897.483 90
152.0702 3087.681 308
//