MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009712
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009712
RECORD_TITLE: TRIMETHLOLETHANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: TRIMETHLOLETHANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H12O3
CH$EXACT_MASS: 120.07864
CH$SMILES: OCC(C)(CO)CO
CH$IUPAC: InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
CH$LINK: INCHIKEY
QXJQHYBHAIHNGG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2026444
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05fu-9000000000-973877125333c920d730
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
27 4.14 41
29 5.69 57
31 15.38 154
39 3.19 32
41 32.6 326
42 2.94 29
43 39.75 398
44 5.02 50
45 2.46 25
47 3.01 30
53 1.78 18
54 7.72 77
55 4.58 46
56 14.94 149
57 88.77 888
58 4.56 46
59 9.43 94
71 20.37 204
72 99.99 999
73 5.54 55
83 1.63 16
84 3.05 31
89 1.04 10
//