MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001000
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001000
RECORD_TITLE: PARA-NITROBENZOIC ACID ISOBUTYL ESTER; 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$NAME: PARA-NITROBENZOIC ACID ISOBUTYL ESTER
CH$NAME: ISOBUTYL PARA-NITROBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13NO4
CH$EXACT_MASS: 223.08446
CH$SMILES: CC(C)COC(=O)c(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C11H13NO4/c1-8(2)7-16-11(13)9-3-5-10(6-4-9)12(14)15/h3-6,8H,7H2,1-2H3
CH$LINK: INCHIKEY
DCZWILGYHRWANR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10283862
AC$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: splash10-0zfr-9500000000-86bdfe4a4f48df333fd7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
27 3.54 35
28 1.81 18
29 7.24 72
39 5.67 57
41 18.5 185
42 2.36 24
43 7.56 76
50 10.63 106
51 1.81 18
55 4.09 41
56 99.99 999
57 9.45 95
63 1.57 16
64 2.91 29
65 6.85 69
73 2.36 24
74 2.99 30
75 7.87 79
76 24.65 247
77 2.36 24
92 13.94 139
93 2.36 24
103 1.73 17
104 27 270
105 2.36 24
120 13.23 132
121 5.67 57
122 1.26 13
134 3.86 39
150 80 800
151 11.18 112
152 1.57 16
168 3.78 38
//
system version 2.2.6-SNAPSHOT