MassBank Record: MSBNK-Univ_Connecticut-CO000034
ACCESSION: MSBNK-Univ_Connecticut-CO000034
RECORD_TITLE: Albuterol; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 240.16008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-009x-7900000000-6091051edb1a5c40218e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
55.0183 817.658 82
57.0702 1987.387 199
65.0377 278.018 28
67.0504 122.306 12
68.0471 106.198 11
77.0389 4929.73 492
78.0431 192.144 19
79.0544 3736.937 373
80.05 1738.739 174
81.0344 604.324 60
91.0546 10000 999
92.0521 406.486 41
93.0698 4010.811 401
94.066 534.775 53
95.0493 1410.09 141
102.0481 131.568 13
103.0545 5473.874 547
104.049 319.892 32
105.0583 1298.739 130
106.0634 579.459 58
107.0493 706.667 71
108.0521 136.18 14
109.063 104.144 10
110.0593 116.108 12
117.0574 1260.541 126
118.0651 1787.387 179
119.0534 704.505 70
120.0797 2664.865 266
121.0648 7268.468 726
128.0508 171.351 17
130.065 4558.559 455
131.0524 1070.631 107
133.0521 5545.946 554
134.0598 309.946 31
135.0679 579.459 58
136.0742 114.234 11
146.0598 555.315 55
147.0678 444.685 44
148.0754 1611.892 161
//
system version 2.2.6-SNAPSHOT