MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002807
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002807
RECORD_TITLE: INDOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: INDOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7N
CH$EXACT_MASS: 117.05785
CH$SMILES: C1=CC=C2C(=C1)C=CN2
CH$IUPAC: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
CH$LINK: INCHIKEY
SIKJAQJRHWYJAI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020737
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-014i-9800000000-4160749bd673d5e00048
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
27 3.9 39
28 11 110
29 0.2 2
31 0.02 0
32 0.1 1
36 0.7 7
37 4.7 47
38 0.67 7
39 9.8 98
40 1.9 19
41 1.5 15
42 0.01 0
43 0.9 9
44 0.3 3
45 0.1 1
48 0.03 0
49 1.5 15
50 6 60
51 5.1 51
52 0.32 3
53 0.5 5
54 0.2 2
56 0.1 1
57 0.01 0
58 1 10
59 0.9 9
60 0.5 5
61 0.37 4
62 8.2 82
63 15 150
64 5.3 53
65 0.17 2
66 0.4 4
67 0.3 3
73 0.4 4
74 0.15 2
75 1.3 13
76 1.1 11
77 0.5 5
78 0.01 0
79 0.1 1
84 0.3 3
85 1.1 11
86 0.19 2
87 2.2 22
88 2.9 29
89 25.5 255
90 3.77 38
91 3.7 37
92 0.1 1
111 0.1 1
114 0.05 1
115 0.9 9
116 8.7 87
117 99.99 999
118 9.1 91
119 0.04 0
//
system version 2.2.6-SNAPSHOT