MassBank Record: MSBNK-Univ_Connecticut-CO000450
ACCESSION: MSBNK-Univ_Connecticut-CO000450
RECORD_TITLE: Terbutaline; LC-ESI-QTOF; MS2; CE:50 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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 226.14443
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9400000000-e1cec349ffb2fcd3ebe2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
51.023 198.525 20
53.0391 109.082 11
55.0178 263.311 26
57.0699 946.23 95
65.0374 290.492 29
67.0496 416.066 42
68.0484 124.066 12
68.9969 1659.672 166
77.0386 10000 999
78.0464 139.279 14
79.0546 2441.639 244
80.049 121.311 12
81.0337 702.295 70
82.0425 562.951 56
89.0384 485.246 48
94.0409 103.377 10
95.0494 2816.066 281
106.0636 183.836 18
107.0488 5629.508 562
110.0362 3373.77 337
117.0589 119.607 12
118.0634 252.164 25
123.0441 387.541 39
125.0589 250.23 25
133.0519 103.148 10
//