MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000189
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000189
RECORD_TITLE: ORTHO CHLORO ISOBUTYLBENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: ORTHO CHLORO ISOBUTYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13ClO2
CH$EXACT_MASS: 212.06041
CH$SMILES: CC(C)COC(=O)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C11H13ClO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3
CH$LINK: COMPTOX
DTXSID20278562
CH$LINK: INCHIKEY
BESGEXPDWNNBJA-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:222336
AC$INSTRUMENT: HITACHI RMU-7M
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: splash10-052r-5900000000-88171e2d2e315d7e251a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
27 3.92 39
29 7.09 71
39 4.54 45
41 13.23 132
43 3.31 33
44 1.8 18
50 6.62 66
51 3.21 32
55 3.31 33
56 61.11 611
57 5.39 54
73 1.98 20
74 2.84 28
75 18.71 187
76 4.96 50
77 2.36 24
111 29.3 293
112 2.27 23
113 11.11 111
139 99.99 999
140 7.47 75
141 32.75 328
142 2.93 29
155 1.32 13
156 7.51 75
157 25.99 260
158 4.21 42
159 8.32 83
//