MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009188
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009188
RECORD_TITLE: 4-METHYLVALERIC 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$NAME: 4-METHYLVALERIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: CC(C)CCC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
CH$LINK: INCHIKEY
FGKJLKRYENPLQH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8060951
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$SPLASH: splash10-0abc-9000000000-9da80434be2ce0d86913
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
15 4.48 45
26 3.63 36
27 39.74 397
28 2.09 21
29 25.72 257
30 3.56 36
31 4.35 44
38 2.42 24
39 29.6 296
40 1.16 12
41 58.4 584
42 13.53 135
43 56.02 560
44 2.26 23
45 22.1 221
50 2.08 21
51 2.49 25
53 4.74 47
54 1.43 14
55 57.06 571
56 15.46 155
57 99.99 999
58 4.27 43
59 16.33 163
60 33.65 337
61 2.02 20
69 4.21 42
70 3.46 35
73 57.04 570
74 62.33 623
75 5.09 51
83 15.2 152
87 5.2 52
97 1.23 12
101 3.9 39
//