MassBank Record: KO008994



 Harmaline; LC-ESI-IT; MS2; m/z: 215; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008994
RECORD_TITLE: Harmaline; LC-ESI-IT; MS2; m/z: 215; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H027

CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: PUBCHEM 8766 CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.95
MS$FOCUSED_ION: PRECURSOR_M/Z 215 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0920000000-7ebb603e891bb1211b09 PK$ANNOTATION: m/z struct. num formula mass 200.1 0 1 C13H14NO 200.10754 174.1 1 1 C11H12NO 174.09189 PK$NUM_PEAK: 106 PK$PEAK: m/z int. rel.int. 61.2 2.30 1 62.1 2.70 1 68.2 853.43 26 69.2 42.57 1 70.1 35.04 1 77.2 7.43 1 81.1 386.28 12 82.1 11.70 1 83.1 6.60 1 87.0 7.63 1 89.0 6.27 1 91.1 17.73 1 92.8 3.30 1 95.1 25.77 1 96.1 12.73 1 97.1 24.60 1 99.0 75.94 2 100.0 11.40 1 101.2 4.87 1 105.1 28.70 1 107.1 35.00 1 108.0 4.50 1 109.1 16.47 1 110.3 2.87 1 111.2 37.37 1 115.1 3.97 1 117.1 30.13 1 118.1 1.83 1 119.1 10.57 1 121.1 2.37 1 123.1 4.10 1 127.1 10.87 1 128.1 15.97 1 129.1 86.07 3 130.1 6.50 1 131.1 68.60 2 132.1 30.57 1 133.1 14.13 1 134.0 14.77 1 136.1 37.97 1 137.0 14.17 1 138.9 1.27 1 141.0 104.10 3 142.0 68.30 2 143.1 222.51 7 144.1 63.90 2 145.1 101.90 3 146.1 27.27 1 147.1 65.14 2 148.1 1752.69 53 149.0 49.70 2 150.1 5.20 1 151.1 4.17 1 154.0 1.40 1 155.1 136.61 4 156.0 2.03 1 157.0 330.84 10 158.0 163.10 5 159.1 910.40 28 160.0 223.91 7 161.1 12.07 1 162.1 22.37 1 163.1 18.47 1 164.0 3.23 1 165.2 4.73 1 166.0 10.90 1 167.1 298.64 9 168.0 51.90 2 169.0 54.54 2 170.1 21.37 1 171.1 39.60 1 172.1 1115.91 34 173.1 282.24 9 174.1 32876.47 999 175.1 3158.57 96 176.1 171.01 5 177.0 20.17 1 178.4 8.57 1 179.1 16.33 1 180.1 6.20 1 181.3 6.07 1 183.1 689.79 21 184.1 267.48 8 185.1 89.97 3 186.1 226.64 7 187.1 87.70 3 188.1 536.68 16 189.2 50.94 2 191.0 15.93 1 192.6 30.57 1 195.1 2.77 1 196.2 4.97 1 197.1 18.90 1 198.1 9460.07 287 199.1 1472.48 45 200.1 12360.48 376 201.1 1215.57 37 202.1 42.63 1 203.1 16.73 1 215.1 100.17 3 216.1 256.17 8 217.2 57.57 2 218.2 6.67 1 228.2 10.47 1 229.9 5.67 1 235.0 5.17 1 //