MassBank Record: JP000768



 3-CYANO-8-HYDROXYMETHYL-4-METHOXYMETHYLAZULENE-1-CARBOXYLIC ACID LACTONE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000768
RECORD_TITLE: 3-CYANO-8-HYDROXYMETHYL-4-METHOXYMETHYLAZULENE-1-CARBOXYLIC ACID LACTONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3-CYANO-8-HYDROXYMETHYL-4-METHOXYMETHYLAZULENE-1-CARBOXYLIC ACID LACTONE CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H11NO3 CH$EXACT_MASS: 253.07389 CH$SMILES: COCC(C=3)=C(C(C#N)=1)C(C(=CC3)2)=C(C(=O)OC2)C1 CH$IUPAC: InChI=1S/C15H11NO3/c1-18-7-9-3-2-4-10-8-19-15(17)12-5-11(6-16)13(9)14(10)12/h2-5H,7-8H2,1H3
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0002-5950000000-f9a7999ace5b9ad9bae6 PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 45 99.99 999 81 12 120 82 6 60 83 1.5 15 84 10 100 85 15 150 89 6 60 91 0.6 6 93 6 60 95 14 140 96 9 90 97 1.4 14 98 6.5 65 99 6.5 65 109 9 90 111 1 10 115 10 100 119 6 60 121 7 70 123 0.7 7 125 10 100 127 9 90 129 6.5 65 137 0.9 9 138 6 60 139 11.5 115 140 13 130 141 0.8 8 147 15.5 155 149 19.5 195 150 9 90 151 0.95 10 152 13 130 153 12 120 154 6 60 155 0.7 7 163 10 100 164 24.5 245 165 16.5 165 166 1.65 17 167 11 110 168 9 90 169 10 100 176 0.7 7 177 10 100 178 13 130 179 9.5 95 180 1.3 13 181 9 90 191 11 110 192 10 100 193 1.6 16 194 25 250 202 5.5 55 203 9 90 204 1 10 205 12.5 125 206 11 110 207 9.5 95 208 1.1 11 209 9 90 210 6 60 219 6 60 220 0.5 5 221 27 270 222 10 100 223 15.5 155 224 1.4 14 225 5.5 55 228 6 60 234 10.5 105 235 0.65 7 236 15.5 155 237 5.5 55 238 6 60 245 1.5 15 246 6 60 253 25 250 254 7 70 //