MassBank Record: MSBNK-IPB_Halle-PB000529
ACCESSION: MSBNK-IPB_Halle-PB000529
RECORD_TITLE: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 279
COMMENT: CONFIDENCE structure hypothesis
CH$NAME: 4-methoxy-1H-indole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: COC1=CC=CC2=C1C(=CN2)C=O
CH$IUPAC: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
CH$LINK: INCHIKEY
GDVCEQRAPMIJBG-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:146229
CH$LINK: COMPTOX
DTXSID50238250
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-39344e80f4e5c8fe61a7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
89.038 453.057 44
91.054 376.570 36
103.049 250.965 24
104.050 3398.172 338
105.057 1350.130 134
116.049 434.241 42
117.057 1025.854 101
118.065 525.390 51
131.035 859.440 84
132.043 1127.022 111
133.051 1490.152 148
143.040 203.558 19
146.060 419.334 40
159.031 632.667 62
160.039 10000.000 999
161.047 1617.467 160
//