ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000769
RECORD_TITLE: 2-AMINO-1,3-DICYANO-4,8-BIS(METHOXYMETHYL)AZULENE; 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$NAME: 2-AMINO-1,3-DICYANO-4,8-BIS(METHOXYMETHYL)AZULENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₅N₃O₂
CH$EXACT_MASS: 281.11643
CH$SMILES: COCC(=C2)C(=C(C#N)1)C(=C(COC)C=C2)C(C#N)=C(N)1
CH$IUPAC: InChI=1S/C16H15N3O2/c1-20-8-10-4-3-5-11(9-21-2)15-13(7-18)16(19)12(6-17)14(10)15/h3-5H,8-9,19H2,1-2H3
CH$LINK: INCHIKEY YACFGHXTHMBNKK-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$SPLASH: splash10-008i-1290000000-313318ed326daf73ce38
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  45 53 530
  75 21.5 215
  139 4 40
  140 0.7 7
  141 3.5 35
  151 3 30
  152 10 100
  153 0.7 7
  154 3.5 35
  155 3.5 35
  164 7.5 75
  165 0.8 8
  166 7.7 77
  167 4.5 45
  168 3 30
  177 0.35 4
  178 6 60
  179 15.5 155
  180 8.5 85
  181 0.55 6
  190 3 30
  191 11.5 115
  192 9 90
  193 1.7 17
  194 7.5 75
  195 3.5 35
  204 4 40
  205 0.4 4
  206 26 260
  207 17 170
  208 9 90
  209 0.4 4
  211 4 40
  217 6 60
  218 30 300
  219 1.5 15
  220 37 370
  221 26 260
  222 10 100
  223 0.65 7
  234 22 220
  235 10.5 105
  236 89.5 895
  237 1.6 16
  238 3 30
  248 4.5 45
  249 13.5 135
  250 2.4 24
  251 19 190
  252 3.5 35
  281 99.99 999
  282 19 190
//