MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008160
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008160
RECORD_TITLE: 5-(HYDROXYMETHYL)FURFURAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA
CH$NAME: 5-(HYDROXYMETHYL)FURFURAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6O3
CH$EXACT_MASS: 126.03169
CH$SMILES: OCc(c1)oc(C=O)c1
CH$IUPAC: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
CH$LINK: CAS
67-47-0
CH$LINK: INCHIKEY
NOEGNKMFWQHSLB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3030428
AC$INSTRUMENT: HITACHI M-80
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: splash10-004m-9200000000-eda1f2db983cad69f22f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
14 1.3 13
15 3.41 34
17 2.42 24
18 9.33 93
25 0.92 9
26 4.99 50
27 9.05 91
28 8.35 84
29 31.07 311
30 2.22 22
31 10.15 102
36 0.87 9
37 7.64 76
38 13.83 138
39 43.79 438
40 4.34 43
41 77.76 778
42 7.12 71
43 5.96 60
44 2.91 29
45 1.62 16
49 2.51 25
50 10.12 101
51 14.43 144
52 9.18 92
53 16.33 163
54 1.67 17
55 3.52 35
56 2.41 24
57 1.5 15
58 1.02 10
59 3.08 31
66 2.43 24
67 1.89 19
68 4.89 49
69 35.12 351
70 2.14 21
71 1.07 11
79 3.03 30
80 2.94 29
81 8.64 86
82 0.85 9
84 17.41 174
85 2.44 24
86 1.11 11
95 3.45 35
97 99.99 999
98 5.91 59
99 1.13 11
102 0.86 9
109 17.67 177
110 1.88 19
113 0.99 10
123 3 30
124 0.81 8
125 13.33 133
126 78.05 781
127 19.33 193
128 1.67 17
//