MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009330
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009330
RECORD_TITLE: SAFROLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: SAFROLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H10O2
CH$EXACT_MASS: 162.06808
CH$SMILES: C=CCc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
CH$LINK: INCHIKEY
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0021254
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-03di-6900000000-87b7efd770862a8f97a5
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
26 1.6 16
27 6.6 66
28 3.2 32
29 0.22 2
37 1.5 15
38 4 40
39 14.1 141
40 0.13 1
41 3 30
50 9.4 94
51 27.3 273
52 0.75 8
53 4.2 42
55 1.9 19
61 1.7 17
62 0.41 4
63 9.8 98
64 2.3 23
65 5.7 57
66 0.19 2
67 2 20
69 1.7 17
74 3.1 31
75 0.35 4
76 5.2 52
77 30.2 302
78 15.3 153
79 0.65 7
80 2.2 22
81 3.1 31
89 2.5 25
91 0.55 6
92 1.7 17
102 5.1 51
103 24.1 241
104 3.66 37
105 9.9 99
106 1.9 19
115 2.2 22
119 0.22 2
121 1.5 15
131 32.7 327
132 13.4 134
133 0.31 3
134 2 20
135 26.6 266
136 2.7 27
161 2.4 24
162 99.99 999
163 11.2 112
//