MassBank Record: MSBNK-IPB_Halle-PB000503
ACCESSION: MSBNK-IPB_Halle-PB000503
RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 273
COMMENT: CONFIDENCE confident structure
CH$NAME: 5-methoxyindole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; indole
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O
CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
CH$LINK: INCHIKEY
TUWARWGEOHQXCO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:82758
CH$LINK: COMPTOX
DTXSID70147471
AC$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_TYPE [M+H]+
PK$SPLASH: splash10-0api-1900000000-1abf95fd39705a129736
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
52.034 23.051 1
62.929 22.428 1
63.021 27.723 1
64.929 26.789 1
65.039 251.378 24
76.030 57.004 4
77.038 437.031 42
78.046 904.900 89
79.041 1500.171 149
80.046 36.757 2
89.038 1339.439 132
90.045 530.168 52
91.053 1274.336 126
93.068 47.659 3
95.048 57.627 4
103.054 34.265 2
104.050 4776.189 476
105.058 10000.000 999
106.052 301.218 29
116.049 1661.527 165
117.058 6151.139 614
118.063 283.774 27
120.081 26.789 1
121.064 1036.352 102
132.043 2015.388 200
133.050 6436.470 642
134.058 462.885 45
144.054 234.558 22
147.067 227.082 21
148.075 215.245 20
160.043 34.888 2
//