MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005804
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005804
RECORD_TITLE: 5-(2-PROPENYL)-1,3-BENZODIOXOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: 5-(2-PROPENYL)-1,3-BENZODIOXOLE
CH$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: CAS
94-59-7
CH$LINK: INCHIKEY
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0021254
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0ik9-3900000000-27e98ee529004a2d8b66
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51 7.08 71
52 20.14 201
53 4.69 47
54 2.73 27
62 2.29 23
63 5.97 60
64 1.45 15
65 3.3 33
66 1.41 14
67 1.54 15
74 1.07 11
75 1.42 14
76 3.71 37
77 23.46 235
78 11.71 117
79 5.4 54
80 2.08 21
81 2.09 21
89 1.24 12
91 3.82 38
92 1.16 12
102 3.27 33
103 16.46 165
104 27.03 270
105 7.8 78
106 1.07 11
121 1.12 11
131 31.98 320
132 14.46 145
133 2.19 22
134 1.17 12
135 27.01 270
136 2.45 25
161 24.75 248
162 99.99 999
163 10.88 109
164 0.92 9
//