MassBank Record: MSBNK-Univ_Connecticut-CO000035
ACCESSION: MSBNK-Univ_Connecticut-CO000035
RECORD_TITLE: Albuterol; 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$NAME: Albuterol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H21NO3
CH$EXACT_MASS: 239.15214
CH$SMILES: [H]OC([H])([H])c(c(O[H])1)c([H])c(c([H])c([H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
CH$LINK: PUBCHEM
CID:2083
CH$LINK: INCHIKEY
NDAUXUAQIAJITI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021255
AC$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 240.16008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-002f-9400000000-ff279a7ba0390c8a14df
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0398 120.861 12
55.0188 401.124 40
57.0701 1101.498 110
65.0384 1256.554 126
67.0486 133.596 13
77.0393 8471.91 846
78.0447 508.989 51
79.0546 1943.82 194
80.0503 1455.805 145
81.0367 365.543 37
81.0617 131.049 13
90.0477 215.693 22
91.0549 10000 999
92.0574 594.757 59
93.0683 1571.536 157
94.0633 343.596 34
95.0499 2340.075 234
102.0459 262.247 26
103.0549 2942.697 294
104.0503 850.936 85
105.0565 1036.33 104
106.0575 303.858 30
107.0501 993.258 99
117.0579 1301.873 130
118.0652 924.719 92
119.0626 306.742 31
120.0625 734.082 73
121.0653 1057.303 106
128.0484 108.839 11
130.0657 1230.712 123
131.0527 248.577 25
133.0528 1354.307 135
134.0613 389.139 39
135.0685 169.176 17
146.0611 376.779 38
//
system version 2.2.6-SNAPSHOT