MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004509
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004509
RECORD_TITLE: 1,2,5-TRI-O-ACETYL-3,4,6-TRI-O-METHYLHEXITOL (1-D); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA
CH$NAME: 1,2,5-TRI-O-ACETYL-3,4,6-TRI-O-METHYLHEXITOL (1-D)
CH$NAME: 1,2,5-TRIACETOXY-3,4,6-TRIMETHOXYHEXANE (1-D)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H26O9
CH$EXACT_MASS: 350.15768
CH$SMILES: COCC(OC(C)=O)C(OC)C(OC)C(OC(C)=O)C([H])([2H])OC(C)=O
CH$IUPAC: InChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3/i8D
CH$LINK: INCHIKEY
JTIPYRUUQYKTIG-BNEYPBHNSA-N
AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$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$SPLASH: splash10-01rx-4900000000-ae5f849b4266971a30eb
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
41 1.9 19
42 2.2 22
43 72.6 726
44 0.25 3
45 27.2 272
46 1.2 12
57 1 10
59 0.25 3
60 1 10
70 1.7 17
71 8.5 85
72 0.54 5
73 1.5 15
74 5.8 58
75 4 40
85 0.27 3
86 1.2 12
87 25.3 253
88 30 300
89 0.61 6
98 1.5 15
99 2.7 27
100 16.3 163
101 1.97 20
102 4.7 47
103 1.2 12
104 1.7 17
112 0.15 2
113 5 50
114 3.7 37
115 1.9 19
116 0.15 2
117 3.9 39
118 3.2 32
119 5.2 52
126 0.13 1
129 99.99 999
130 89.7 897
131 10.3 103
132 0.2 2
143 1.2 12
144 1.1 11
145 10.8 108
146 0.12 1
160 2 20
161 69 690
162 5.9 59
174 0.22 2
189 1.9 19
190 44.3 443
191 3.8 38
205 0.21 2
234 1.6 16
//
system version 2.2.8-SNAPSHOT