MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004218
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004218
RECORD_TITLE: 4-METHYL-2-PENTENOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: 4-METHYL-2-PENTENOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O2
CH$EXACT_MASS: 128.08373
CH$SMILES: COC(=O)C=CC(C)C
CH$IUPAC: InChI=1S/C7H12O2/c1-6(2)4-5-7(8)9-3/h4-6H,1-3H3/b5-4+
CH$LINK: CAS
50652-78-3
CH$LINK: INCHIKEY
YVOAQDZUARKSRL-SNAWJCMRSA-N
AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-00kg-9000000000-7a9a31696e669a6bd3da
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
38 6.6 66
39 1.4 14
40 99.99 999
41 0.59 6
43 14 140
45 1.4 14
50 2.1 21
51 0.49 5
52 1.7 17
53 20.3 203
54 4.5 45
55 1.54 15
56 2.1 21
57 2.4 24
59 13.3 133
65 0.17 2
67 15.4 154
68 19.2 192
69 71.9 719
70 0.42 4
71 4.9 49
73 42.4 424
74 2.4 24
81 2.38 24
82 3.1 31
85 8 80
86 1.7 17
87 0.87 9
95 9.8 98
96 21 210
97 55.4 554
98 0.35 4
113 24.5 245
114 1.4 14
127 1.4 14
128 5.78 58
129 4.5 45
//