MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007288
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007288
RECORD_TITLE: METHYL (3S,4S)-3-HYDROXY-4-METHYLHEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: METHYL (3S,4S)-3-HYDROXY-4-METHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O3
CH$EXACT_MASS: 160.10994
CH$SMILES: COC(=O)CC([H])(O)C([H])(C)CC
CH$IUPAC: InChI=1S/C8H16O3/c1-4-6(2)7(9)5-8(10)11-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m0/s1
CH$LINK: INCHIKEY
IHQUHJQCUGFAPE-BQBZGAKWSA-N
AC$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: splash10-0gi0-5900000000-d91576b61a967da6c902
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
42 5.3 53
43 4.5 45
44 2 20
57 0.23 2
58 9.9 99
60 2.7 27
61 4.1 41
68 0.2 2
69 2.2 22
70 2.9 29
71 38.2 382
73 0.27 3
74 14.5 145
75 2.9 29
82 17.6 176
83 0.21 2
86 8.7 87
87 3.8 38
88 22.9 229
89 0.58 6
101 3.5 35
103 77.1 771
104 5.7 57
110 2.06 21
111 14.5 145
113 4.9 49
117 99.99 999
118 0.67 7
127 6.5 65
128 2.9 29
143 2.4 24
145 1.15 12
146 2.4 24
161 2 20
//
system version 2.2.8-SNAPSHOT