MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010921
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010921
RECORD_TITLE: 1,3-BENZODIOXOLE-5-CARBOXALDEHYDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: 1,3-BENZODIOXOLE-5-CARBOXALDEHYDE
CH$NAME: HELIOTROPIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6O3
CH$EXACT_MASS: 150.03169
CH$SMILES: O=Cc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
CH$LINK: INCHIKEY
SATCULPHIDQDRE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7025924
AC$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: splash10-0gvk-5900000000-8a0279ec82445d96e75a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
29 6.1 61
37 3.6 36
38 5.9 59
39 4.6 46
50 6.5 65
51 5.6 56
53 6.5 65
61 8.2 82
62 17.7 177
63 39.1 391
64 8.4 84
65 24.5 245
66 4.2 42
74 2.1 21
79 2.1 21
91 10.9 109
92 2.6 26
119 8.5 85
120 2.1 21
121 30.1 301
122 4.6 46
149 99.99 999
150 90.4 904
151 8.6 86
//