MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004570
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004570
RECORD_TITLE: SACCHARIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: SACCHARIN
CH$NAME: 2,3-DIHYDRO-3-OXOBENZISOSULFONAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5NO3S
CH$EXACT_MASS: 182.99901
CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
CH$LINK: CAS
81-07-2
CH$LINK: INCHIKEY
CVHZOJJKTDOEJC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021251
AC$INSTRUMENT: JEOL JMS-HX-100
AC$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$SPLASH: splash10-0fiv-9200000000-3cbd853d90d67ac630ab
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
37 12.59 126
38 24.24 242
39 15.98 160
40 1.89 19
41 2.85 29
42 3.41 34
43 44.53 445
44 7.38 74
45 4.19 42
48 61.29 613
49 9.27 93
50 87.65 877
51 11.26 113
52 11.44 114
53 5.59 56
57 1.57 16
58 1.24 12
61 5.44 54
62 8.27 83
63 30.93 309
64 23.79 238
65 10.33 103
66 1.45 15
69 8.12 81
70 2.88 29
73 8.41 84
74 44.92 449
75 28.55 286
76 99.99 999
77 10.3 103
78 1.71 17
79 5.35 54
81 1.88 19
82 1.28 13
84 4.35 44
90 3.47 35
91 10.13 101
92 46.12 461
93 4.09 41
95 1.93 19
96 2.21 22
103 16.92 169
104 24.1 241
105 2.18 22
112 1.99 20
119 42.54 425
120 39.73 397
121 5.02 50
122 1.65 17
140 6.35 64
183 59.39 594
184 15.72 157
185 4.56 46
//