MassBank Record: MSBNK-IPB_Halle-PB000532
ACCESSION: MSBNK-IPB_Halle-PB000532
RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:25 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: 280
COMMENT: CONFIDENCE confident structure
CH$NAME: 1-methoxyindole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: CON1C=C(C2=CC=CC=C21)C=O
CH$IUPAC: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
CH$LINK: INCHIKEY
NFGIENSPALNOON-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:398554
CH$LINK: COMPTOX
DTXSID50327976
AC$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 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0159-0900000000-d0356d0c35638bfff423
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
89.038 747.491 73
90.046 415.558 40
91.053 336.025 32
104.050 3418.795 340
105.057 5460.073 545
116.050 5385.051 537
117.057 5728.998 571
118.065 183.515 17
132.044 1039.499 102
133.051 10000.000 999
144.044 2224.740 221
145.052 2832.365 282
148.074 737.523 72
159.031 265.200 25
160.041 332.142 32
161.048 3107.113 309
176.070 443.521 43
//
system version 2.2.6-SNAPSHOT