MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000948
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000948
RECORD_TITLE: ACRYLONITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: ACRYLONITRILE
CH$NAME: 2-PROPENENITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H3N
CH$EXACT_MASS: 53.02655
CH$SMILES: C=CC#N
CH$IUPAC: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
CH$LINK: CAS
107-13-1
CH$LINK: INCHIKEY
NLHHRLWOUZZQLW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5020029
AC$INSTRUMENT: JEOL JMS-01-SG
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0ufr-9000000000-6f90e7d1a86b1f47b939
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
24 3.7 37
25 10.2 102
26 78.5 785
27 1.6 16
28 4.4 44
36 3.6 36
37 6.2 62
38 0.98 10
39 3 30
50 9.1 91
51 33.5 335
52 7.96 80
53 99.99 999
54 3.2 32
//