MassBank Record: MSBNK-Univ_Connecticut-CO000033
ACCESSION: MSBNK-Univ_Connecticut-CO000033
RECORD_TITLE: Albuterol; 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$NAME: Albuterol
CH$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 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 240.16008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-007k-1900000000-b19c47ea3e07181932ab
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0188 131.389 13
57.0702 817.963 82
77.0389 263.122 26
79.0543 610.084 61
80.0499 365.109 36
81.0342 180.544 18
91.0549 1021.247 102
93.0704 998.737 100
94.0667 166.188 17
103.0545 960.032 96
105.0652 154.703 15
106.0659 405.88 41
107.0484 101.309 10
117.058 105.329 11
118.0652 767.084 77
119.0503 324.911 32
120.081 2027.105 203
121.0651 5470.311 546
130.0655 3415.643 341
131.0509 756.403 76
133.0525 3253.704 325
135.068 135.179 14
136.0751 239.463 24
146.0597 158.378 16
147.068 149.765 15
148.0759 10000 999
//
system version 2.2.6-SNAPSHOT