MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008262
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008262
RECORD_TITLE: TRIMESIC ACID TRIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UBE SCIENTIFIC ANALYSIS LABORATORY
LICENSE: CC BY-NC-SA
CH$NAME: TRIMESIC ACID TRIMETHYL ESTER
CH$NAME: 1,3,5-BENZENETRICARBOXYLIC ACID TRIMETHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12O6
CH$EXACT_MASS: 252.06339
CH$SMILES: COC(=O)c(c1)cc(C(=O)OC)cc(C(=O)OC)1
CH$IUPAC: InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3
CH$LINK: CAS
2672-58-4
CH$LINK: INCHIKEY
RGCHNYAILFZUPL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20181229
AC$INSTRUMENT: HITACHI M-60
AC$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$SPLASH: splash10-00di-3590000000-9c6acb858130c26c3237
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
15 13.64 136
29 1.2 12
51 1.1 11
59 5.1 51
63 2.7 27
74 9.04 90
75 19.64 196
76 2.8 28
77 2.12 21
91 1.14 11
95 1.7 17
102 6.83 68
103 3.28 33
119 3.48 35
120 1.03 10
133 7.53 75
134 9.28 93
135 1.94 19
147 11.86 119
148 1.22 12
161 8.99 90
162 4.93 49
163 1.97 20
165 1.57 16
177 1.07 11
178 3.06 31
193 21.05 211
194 2.95 30
207 4.38 44
221 99.99 999
222 13.32 133
223 1.72 17
251 2.28 23
252 24.76 248
253 3.6 36
//
system version 2.2.8-SNAPSHOT