MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004510
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004510
RECORD_TITLE: 1,3,4,5,6-PENTA-O-ACETYL-2-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$NAME: 1,3,4,5,6-PENTA-O-ACETYL-2-O-METHYLHEXITOL(1-D)
CH$NAME: 1,3,4,5,6-PENTACETOXY-2-METHOXYHEXANE (1-D)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H26O11
CH$EXACT_MASS: 406.14751
CH$SMILES: CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC)C([2H])OC(C)=O
CH$IUPAC: InChI=1S/C17H26O11/c1-9(18)24-7-14(23-6)16(27-12(4)21)17(28-13(5)22)15(26-11(3)20)8-25-10(2)19/h14-17H,7-8H2,1-6H3/i7D
CH$LINK: INCHIKEY
ICWCFTONPLAURK-WHRKIXHSSA-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$SPLASH: splash10-014l-5900000000-58ac27d98dad7343912f
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
43 80.1 801
44 1.9 19
45 1.9 19
59 0.54 5
61 1.1 11
69 1 10
73 1.2 12
74 0.17 2
85 2.8 28
86 1.4 14
87 5.3 53
88 0.18 2
97 9.3 93
98 1.5 15
100 1.4 14
101 0.1 1
103 3 30
112 1.4 14
113 1.1 11
115 0.51 5
116 1.2 12
117 2.6 26
118 99.99 999
119 0.59 6
120 1 10
126 1.1 11
127 1.1 11
128 0.18 2
129 9.7 97
130 2.3 23
139 20 200
140 0.32 3
145 2.5 25
148 1.1 11
154 1.2 12
157 0.33 3
160 4.9 49
161 2.2 22
171 3.1 31
172 0.13 1
187 1.3 13
189 1.5 15
202 1.8 18
231 0.11 1
259 4.8 48
333 6.1 61
334 1.1 11
//