MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006424
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006424
RECORD_TITLE: ISOAMYL HEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ISOAMYL HEPTANOATE
CH$NAME: ISOPENTYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H24O2
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
CH$LINK: INCHIKEY
AFCXVDRTNQNGHS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6059366
AC$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: splash10-00dl-9100000000-fc52dc078389dc842ee9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
27 10.74 107
29 13.06 131
39 6.8 68
41 25.62 256
42 10.14 101
43 62.75 628
44 1.7 17
45 1.44 14
53 1.41 14
55 24.76 248
56 3.93 39
57 6.02 60
60 4.84 48
61 1.23 12
68 1.07 11
69 5.36 54
70 99.99 999
71 27.24 272
72 1.17 12
73 2.91 29
83 1.26 13
84 1.66 17
85 7.53 75
87 3.06 31
89 1.13 11
101 1.08 11
113 33.05 331
114 2.12 21
115 1.37 14
130 2.49 25
131 8.33 83
157 1.29 13
//