MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004232
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004232
RECORD_TITLE: 1,3,5-PENTANETRICARBOXYLIC ACID TRIMETHYLESTER; 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$NAME: 1,3,5-PENTANETRICARBOXYLIC ACID TRIMETHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18O6
CH$EXACT_MASS: 246.11034
CH$SMILES: COC(=O)CCC(CCC(=O)OC)C(=O)OC
CH$IUPAC: InChI=1S/C11H18O6/c1-15-9(12)6-4-8(11(14)17-3)5-7-10(13)16-2/h8H,4-7H2,1-3H3
CH$LINK: CAS
5464-63-1
CH$LINK: INCHIKEY
BAWAMGSZOXWVIB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60280083
AC$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: splash10-06ri-4910000000-a53c720524d986ab411d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
42 10.7 107
43 19 190
53 9.5 95
54 0.59 6
55 64.2 642
57 3.5 35
58 8.3 83
67 3.45 35
68 5.9 59
69 7.1 71
71 28.5 285
72 0.35 4
78 8.3 83
81 20.2 202
82 3.5 35
84 2.14 21
85 84.5 845
87 13 130
88 5.9 59
95 3.45 35
99 7.1 71
100 70.2 702
101 4.7 47
109 0.47 5
111 9.5 95
112 4.7 47
113 92.8 928
114 0.47 5
122 25 250
123 60.7 607
126 46.4 464
127 5.71 57
128 40.4 404
141 30.9 309
143 8.3 83
154 2.5 25
155 76.1 761
160 16.6 166
171 10.7 107
173 0.71 7
182 7.1 71
183 3.5 35
186 99.99 999
187 3.92 39
214 16.6 166
215 76.1 761
216 4.7 47
//