ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
CH$LINK: INCHIKEY LUPUKQSSBBJBDK-UHFFFAOYSA-N
AC$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
//
