MassBank Record: MSBNK-Univ_Connecticut-CO000069
ACCESSION: MSBNK-Univ_Connecticut-CO000069
RECORD_TITLE: Apomorphine; 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$NAME: Apomorphine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H17NO2
CH$EXACT_MASS: 267.12593
CH$SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O
CH$IUPAC: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
CH$LINK: PUBCHEM
CID:6005
CH$LINK: INCHIKEY
VMWNQDUVQKEIOC-CYBMUJFWSA-N
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$FOCUSED_ION: PRECURSOR_M/Z 268.13387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0900000000-ea1c772d74d365c17997
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
152.0627 158.958 16
165.0707 764.931 76
176.0624 125.514 13
178.0778 102.819 10
189.0702 5609.173 560
190.0781 7544.195 754
191.0857 10000 999
200.0627 281.366 28
201.0706 603.44 60
202.0772 111.753 11
218.0726 333.827 33
219.0806 1061.156 106
//