MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009707
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009707
RECORD_TITLE: 7,7,8,8-TETRACYANOQUINODIMETHANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: 7,7,8,8-TETRACYANOQUINODIMETHANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H4N4
CH$EXACT_MASS: 204.04360
CH$SMILES: N#CC(C#N)=c(c1)ccc(c1)=C(C#N)C#N
CH$IUPAC: InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H
CH$LINK: INCHIKEY
PCCVSPMFGIFTHU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5061748
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-0490000000-ce9b3ff118853b1d8f8e
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
88 1.5 15
101 2.17 22
102 1.15 12
113 1.23 12
125 2.04 20
126 1.69 17
128 2.28 23
141 4.84 48
150 4.65 47
151 2.18 22
152 6.2 62
153 1.95 20
177 19.38 194
178 4.63 46
179 1.06 11
203 1.36 14
204 99.99 999
205 15.5 155
206 2.06 21
//
system version 2.2.6-SNAPSHOT