MassBank Record: MSBNK-IPB_Halle-PB000530
ACCESSION: MSBNK-IPB_Halle-PB000530
RECORD_TITLE: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:55 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 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-1900000000-9c593231fcc45b70e2db
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
77.038 737.899 72
78.037 722.115 71
89.038 1157.927 114
91.054 316.994 30
103.043 512.539 50
104.050 10000.000 999
105.057 663.802 65
114.034 273.588 26
117.057 584.006 57
131.035 635.742 62
132.043 1043.932 103
160.039 2311.470 230
//