MassBank Record: KO003101



 Harmaline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003101
RECORD_TITLE: Harmaline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM SID:8766
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 215 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0910000000-55e50dc4cf7a16dc91fb PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 40.900 103960.5 5 42.000 287129.0 14 55.300 212871.5 10 56.200 64356.5 3 57.300 113861.5 5 58.300 49505.0 2 62.700 49505.0 2 66.300 19802.0 1 67.000 74257.5 4 68.100 3836637.5 182 69.300 262376.5 12 70.800 34653.5 2 71.100 39604.0 2 72.200 49505.0 2 72.900 49505.0 2 76.800 54455.5 3 78.700 34653.5 2 79.200 108911.0 5 81.000 94059.5 4 83.100 287129.0 14 85.100 44554.5 2 86.000 94059.5 4 86.800 14851.5 1 91.000 272277.5 13 93.200 178218.0 8 94.100 99010.0 5 95.000 207921.0 10 96.000 59406.0 3 97.300 128713.0 6 105.300 19802.0 1 106.100 39604.0 2 107.200 148515.0 7 108.900 49505.0 2 110.300 39604.0 2 115.100 316832.0 15 116.200 69307.0 3 117.200 252475.5 12 117.800 69307.0 3 119.000 84158.5 4 123.100 94059.5 4 127.300 34653.5 2 129.000 336634.0 16 130.100 663367.0 32 131.000 4123766.5 196 132.300 103960.5 5 132.800 74257.5 4 136.800 34653.5 2 140.400 44554.5 2 141.000 74257.5 4 142.200 480198.5 23 143.300 2351487.5 112 144.100 405941.0 19 145.100 584159.0 28 146.200 178218.0 8 147.100 232673.5 11 148.000 74257.5 4 151.400 123762.5 6 153.300 24752.5 1 154.000 608911.5 29 155.300 1460397.5 69 156.300 108911.0 5 157.200 1836635.5 87 158.200 490099.5 23 159.200 5202975.5 247 160.200 158416.0 8 161.500 19802.0 1 165.400 19802.0 1 166.000 99010.0 5 167.200 925743.5 44 167.700 44554.5 2 169.100 59406.0 3 170.200 168317.0 8 171.200 5024757.5 239 172.300 21019823.0 999 173.300 425743.0 20 174.200 13727736.5 652 182.100 183168.5 9 183.200 1207922.0 57 184.400 257426.0 12 185.200 3044557.5 145 186.200 138614.0 7 187.400 19802.0 1 188.200 168317.0 8 197.600 163366.5 8 198.400 1450496.5 69 199.300 2311883.5 110 200.400 12356448.0 587 213.200 113861.5 5 215.300 3138617.0 149 //