MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007266
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007266
RECORD_TITLE: HEXYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE; 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$NAME: HEXYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H24O4
CH$EXACT_MASS: 232.16746
CH$SMILES: CCCCCCOC(=O)CC([H])(O)CCOC
CH$IUPAC: InChI=1S/C12H24O4/c1-3-4-5-6-8-16-12(14)10-11(13)7-9-15-2/h11,13H,3-10H2,1-2H3/t11-/m0/s1
CH$LINK: INCHIKEY
UHORLCSNXGMRHG-NSHDSACASA-N
AC$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 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000m-9200000000-4f5ea3b9b182098685ee
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
39 5.9 59
40 3.2 32
41 20.9 209
42 3.3 33
43 98.3 983
44 6.1 61
45 71.3 713
53 0.18 2
54 4.8 48
55 24.3 243
56 32.2 322
57 2.09 21
58 8.4 84
59 7.2 72
60 11.8 118
61 0.86 9
68 2.9 29
69 12 120
70 7.7 77
71 3.04 30
72 4.5 45
73 3.6 36
81 2.3 23
82 0.27 3
83 5.7 57
84 60 600
85 35.7 357
86 0.63 6
87 19.1 191
88 1.8 18
89 99.99 999
90 0.5 5
97 22.6 226
98 33 330
99 21.7 217
100 1.29 13
101 9.3 93
102 27 270
103 3.8 38
112 0.29 3
113 25.2 252
114 3.2 32
115 7.5 75
116 4.09 41
117 16.5 165
129 25.2 252
130 18.3 183
131 4.35 44
214 2.3 23
233 1.4 14
//