MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002009
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002009
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$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-014i-6900000000-46fcfaaffc06e51d1bb9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
27 2.7 27
29 1.6 16
30 2.1 21
38 0.15 2
39 5 50
40 1.1 11
41 3.4 34
42 0.15 2
43 4.1 41
50 1.6 16
51 2.3 23
52 0.13 1
55 3 30
56 1.4 14
57 2.4 24
58.5 1.05 11
60 1.2 12
62 3.1 31
63 8.3 83
64 0.31 3
65 1.2 12
67 1.2 12
69 2.3 23
70 0.12 1
71 1.3 13
73 1.2 12
81 1 10
83 0.13 1
87 1.2 12
88 2.3 23
89 20.5 205
90 3.31 33
91 3.5 35
97 1.2 12
98 1.2 12
115 0.13 1
116 7.8 78
117 99.99 999
118 9 90
//
system version 2.2.6-SNAPSHOT