MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004235
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004235
RECORD_TITLE: 5-OXOCAPROIC ACID METHYU 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$NAME: 5-OXOCAPROIC ACID METHYU ESTER
CH$NAME: 5-OXOHEXANOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O3
CH$EXACT_MASS: 144.07864
CH$SMILES: COC(=O)CCCC(C)=O
CH$IUPAC: InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
CH$LINK: CAS
13984-50-4
CH$LINK: INCHIKEY
AVVPOKSKJSJVIX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1065687
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$SPLASH: splash10-059f-9200000000-0835f5d0f110f0ab1568
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
38 1.7 17
39 2.9 29
41 17.9 179
42 3.29 33
43 99.99 999
44 8.9 89
55 64.1 641
56 0.17 2
57 2.1 21
58 12.8 128
59 47.4 474
60 0.25 3
69 6.4 64
70 4.7 47
71 37.6 376
72 0.12 1
74 70 700
75 3.8 38
83 1.2 12
84 2.86 29
85 40.1 401
86 1.7 17
87 19.2 192
97 0.59 6
101 20.9 209
102 5.9 59
103 1.2 12
112 9.1 91
113 54.7 547
114 3.4 34
129 14.1 141
144 7.2 72
//