MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009050
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009050
RECORD_TITLE: ALLYL ISOTHIOCYANATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: ALLYL ISOTHIOCYANATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H5NS
CH$EXACT_MASS: 99.01427
CH$SMILES: C=CCN=C=S
CH$IUPAC: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
CH$LINK: CAS
57-06-7
CH$LINK: INCHIKEY
ZOJBYZNEUISWFT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020047
AC$INSTRUMENT: HITACHI M-80B
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: splash10-000e-9000000000-74e6764518eaef9083ea
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
32 4.01 40
37 6.63 66
38 12.07 121
39 76.42 764
40 8.02 80
41 88.01 880
42 2.76 28
44 7.9 79
45 12.31 123
46 1.91 19
51 1.24 12
52 1.23 12
54 1.14 11
58 5.94 59
59 5.73 57
60 2.06 21
67 1.18 12
69 1.47 15
70 7.97 80
71 9.66 97
72 31.94 319
73 1.56 16
74 1.09 11
98 5.83 58
99 99.99 999
100 5.78 58
101 4.48 45
//