MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003354
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003354
RECORD_TITLE: TRIETHYLENE GLYCOL DIPELARGONATE; 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$NAME: TRIETHYLENE GLYCOL DIPELARGONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H46O6
CH$EXACT_MASS: 430.32944
CH$SMILES: CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC
CH$IUPAC: InChI=1S/C24H46O6/c1-3-5-7-9-11-13-15-23(25)29-21-19-27-17-18-28-20-22-30-24(26)16-14-12-10-8-6-4-2/h3-22H2,1-2H3
CH$LINK: INCHIKEY
UBQXQCCAPASFJR-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-052r-9700000000-56fa1429a4a57e5a9dc5
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53 3.8 38
54 33.9 339
55 11.1 111
56 69.2 692
57 16.1 161
58 4.6 46
59 17 170
60 0.49 5
67 6.7 67
68 5.5 55
69 15.8 158
70 1.67 17
71 47.5 475
72 9.6 96
73 21.1 211
74 0.32 3
75 3.5 35
81 8.2 82
83 7 70
84 1.46 15
85 13.4 134
86 32.5 325
87 31.9 319
88 1.11 11
89 20.2 202
95 3.8 38
96 4.3 43
97 0.46 5
98 15.2 152
99 55.7 557
100 6.7 67
101 0.79 8
102 3.5 35
110 3.8 38
111 3.2 32
112 0.49 5
113 33.7 337
114 6.4 64
115 8.2 82
127 1.08 11
129 15.5 155
135 7.3 73
138 16.4 164
141 5.83 58
142 10.2 102
143 43.9 439
144 4.9 49
155 0.96 10
156 7.3 73
157 43.1 431
158 5.2 52
171 1.31 13
184 12.6 126
185 99.99 999
186 13.7 137
187 0.38 4
193 2 20
199 2.6 26
201 2.6 26
202 0.2 2
214 2.3 23
215 2.9 29
216 2.6 26
229 3.2 32
//
system version 2.2.8-SNAPSHOT