MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011260
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011260
RECORD_TITLE: METHYLMALONIC 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$NAME: METHYLMALONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.02661
CH$SMILES: OC(=O)C(C)C(O)=O
CH$IUPAC: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
CH$LINK: INCHIKEY
ZIYVHBGGAOATLY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00199549
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$SPLASH: splash10-004i-9000000000-b9ee59dddf90dfc7c461
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
15 1.8 18
16 3 30
17 4 40
18 35 350
19 2.3 23
26 9.9 99
27 37.8 378
28 99.99 999
29 49.7 497
30 11.3 113
31 2.8 28
32 1.2 12
36 1.6 16
39 1.2 12
41 3.8 38
42 3.2 32
43 6.9 69
44 54.3 543
45 29.7 297
46 4.5 45
47 2.4 24
54 2 20
55 25.4 254
56 41.3 413
57 12.8 128
58 0.9 9
60 7.7 77
69 1.2 12
70 1.6 16
71 1.9 19
72 3.8 38
73 32.7 327
74 39.5 395
75 1.8 18
86 2.3 23
100 3.9 39
101 3.1 31
104 1.1 11
118 0.9 9
//