MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005461
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005461
RECORD_TITLE: ETHYL (4R*,5R*)-(E)-4,5-DIHYDROXY-2-HEXENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HIRAMA M, TOHOKU UNIV. FACULTY OF SCIENCE DEPT. OF CHEMISTRY YUKIBUNSEKI
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL (4R*,5R*)-(E)-4,5-DIHYDROXY-2-HEXENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14O4
CH$EXACT_MASS: 174.08921
CH$SMILES: CCOC(=O)C=CC(O)C(C)O
CH$IUPAC: InChI=1S/C8H14O4/c1-3-12-8(11)5-4-7(10)6(2)9/h4-7,9-10H,3H2,1-2H3/b5-4+/t6-,7-/m1/s1
CH$LINK: INCHIKEY
XDXGQILMSPBVGA-XIMOZBJHSA-N
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 14 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-001i-8900000000-086016c750a94b64e647
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
18 3.6 36
42 0.8 8
43 0.9 9
44 0.37 4
45 2.9 29
46 1 10
55 3.9 39
56 0.07 1
57 3 30
58 1.2 12
68 1 10
70 0.1 1
71 1.7 17
73 21.4 214
76 4.3 43
82 0.33 3
83 1.7 17
84 60.5 605
85 17.2 172
94 0.12 1
97 3 30
99 1 10
100 1.4 14
101 0.92 9
102 11.8 118
103 3.2 32
104 6.7 67
110 0.25 3
111 1.1 11
113 1.2 12
125 1.1 11
127 0.1 1
128 2.2 22
129 2.1 21
130 99.99 999
131 1.77 18
132 0.9 9
140 2.7 27
//