MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009178
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009178
RECORD_TITLE: ISOBUTRIC ACID; 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$NAME: ISOBUTRIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H8O2
CH$EXACT_MASS: 88.05243
CH$SMILES: CC(C)C(O)=O
CH$IUPAC: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
CH$LINK: INCHIKEY
KQNPFQTWMSNSAP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021636
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$SPLASH: splash10-0006-9000000000-e8e4dc7f7f3f492ec19c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
15 2.92 29
26 3.4 34
27 33.72 337
28 2.73 27
29 4.75 48
31 1.35 14
37 1.55 16
38 2.76 28
39 14.64 146
40 2.11 21
41 46.34 463
42 8.81 88
43 99.99 999
44 2.96 30
45 10.44 104
55 4.12 41
60 1.39 14
71 2.05 21
73 23.1 231
88 6.96 70
//