MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009448
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009448
RECORD_TITLE: SAFROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: SAFROL
CH$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$INSTRUMENT: HITACHI RMS-4
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 80 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0ik9-5900000000-0e7164aea8e5fa73ab55
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
40 1.5 15
41 2.5 25
43 1.5 15
44 1 10
50 5.5 55
51 29 290
52 8 80
53 6 60
54 1 10
55 2.5 25
61 2.5 25
62 7.5 75
63 16 160
64 3 30
65 7.5 75
66 2.5 25
67 1.5 15
72 1.5 15
73 5 50
74 5 50
75 5.5 55
76 6.5 65
77 39 390
78 24.5 245
79 9.5 95
80 2 20
86 1 10
87 1.5 15
88 1 10
89 3.5 35
90 1 10
91 9.5 95
92 2.5 25
93 1.5 15
101 1 10
102 8 80
103 40 400
104 58 580
105 13.5 135
106 2.5 25
107 2 20
108 1.5 15
115 2 20
116 1 10
117 1 10
118 1 10
119 2 20
120 1 10
121 2 20
122 1 10
130 1.5 15
131 39 390
132 13 130
133 3.5 35
134 2 20
135 30.5 305
136 2.5 25
147 1.5 15
160 1 10
161 23.5 235
162 99.99 999
163 11.5 115
164 1.5 15
//
system version 2.2.6-SNAPSHOT