MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002210
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002210
RECORD_TITLE: CYCLOHEXENE-4-CARBOXYLIC 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$NAME: CYCLOHEXENE-4-CARBOXYLIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12O2
CH$EXACT_MASS: 140.08373
CH$SMILES: COC(=O)C(C1)CC=CC1
CH$IUPAC: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
CH$LINK: INCHIKEY
IPUNVLFESXFVFH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30884315
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$SPLASH: splash10-001i-9200000000-32ac2937626599588a42
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
42 1.7 17
45 4.5 45
50 4.5 45
51 0.51 5
52 5.1 51
53 16 160
54 14.9 149
55 0.68 7
56 1.1 11
59 7.4 74
61 1.7 17
63 0.22 2
65 3.4 34
66 5.7 57
67 3.4 34
68 0.22 2
74 6.3 63
77 12 120
78 2.2 22
79 5.34 53
80 90.2 902
81 99.99 999
82 6.8 68
91 0.17 2
93 2.2 22
95 1.7 17
97 4 40
98 0.11 1
107 2.8 28
108 45.4 454
109 15.5 155
110 0.17 2
111 2.8 28
112 2.2 22
125 2.8 28
139 0.11 1
140 21.2 212
141 1.7 17
//