MassBank Record: PB000529



 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //