MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011261
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011261
RECORD_TITLE: MALONIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: MALONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H4O4
CH$EXACT_MASS: 104.01096
CH$SMILES: OC(=O)CC(O)=O
CH$IUPAC: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
CH$LINK: INCHIKEY
OFOBLEOULBTSOW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021659
AC$INSTRUMENT: SHIMADZU QP-1000EX
AC$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$SPLASH: splash10-0006-9000000000-6865e83f0df5c9831619
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
13 1.4 14
14 23.2 232
15 45.5 455
16 11 110
17 5.2 52
18 44.1 441
19 1 10
26 0.9 9
27 4.2 42
28 23.3 233
29 8.9 89
30 1 10
31 7.4 74
32 1 10
36 3.9 39
38 1.3 13
39 1 10
40 0.7 7
41 5.6 56
42 93.4 934
43 83.9 839
44 88 880
45 79.7 797
46 1.6 16
55 3 30
56 1.8 18
57 1.4 14
58 1.2 12
59 1.1 11
60 99.99 999
61 2.5 25
69 2.6 26
70 1.2 12
71 0.7 7
73 3.3 33
74 1.5 15
81 0.7 7
86 1.5 15
87 7.3 73
104 3.8 38
//