MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005855
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005855
RECORD_TITLE: TRIMETHYLENE GLYCOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: TRIMETHYLENE GLYCOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H8O2
CH$EXACT_MASS: 76.05243
CH$SMILES: OCCCO
CH$IUPAC: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
CH$LINK: INCHIKEY
YPFDHNVEDLHUCE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8041246
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-057i-9000000000-32874f2605e2fa74ff9d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
14 1.74 17
15 5.72 57
26 5.72 57
27 24.63 246
28 99.99 999
29 22.89 229
30 15.92 159
31 64.68 647
39 3.23 32
40 3.48 35
41 3.23 32
42 2.74 27
43 12.69 127
44 2.74 27
45 16.17 162
46 10.45 105
47 2.99 30
49 1 10
56 1.74 17
57 1.24 12
58 45.03 450
59 75.37 754
60 3.73 37
75 1 10
76 0.5 5
//
system version 2.2.6-SNAPSHOT