MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009158
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009158
RECORD_TITLE: PENTANETHIOL; 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$NAME: PENTANETHIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H12S
CH$EXACT_MASS: 104.06597
CH$SMILES: CCCCCS
CH$IUPAC: InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
CH$LINK: INCHIKEY
ZRKMQKLGEQPLNS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9041605
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$SPLASH: splash10-0006-9000000000-29c734288b44fcc8d749
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
15 2.71 27
26 4.3 43
27 27.28 273
28 3.18 32
29 25.91 259
33 1.11 11
35 4.54 45
39 19.61 196
40 4.68 47
41 39.73 397
42 99.99 999
43 20.24 202
45 10.8 108
46 5.77 58
47 23.53 235
49 2.58 26
51 1.21 12
53 3.64 36
55 45.59 456
56 4.82 48
57 4.16 42
58 1.54 15
59 4.32 43
60 3.2 32
61 13.36 134
62 2.54 25
69 3.61 36
70 37.96 380
71 4.72 47
104 33.97 340
105 2.81 28
106 1.4 14
//
system version 2.2.8-SNAPSHOT