ACCESSION: MSBNK-IPB_Halle-PB000508
RECORD_TITLE: 3-Formylindole; LC-ESI-QTOF; MS2; CE:35 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: 274
COMMENT: CONFIDENCE confident structure

CH$NAME: 3-Formylindole
CH$NAME: 1H-indole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.05276
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N
CH$LINK: KEGG C08493
CH$LINK: PUBCHEM CID:10256
CH$LINK: COMPTOX DTXSID5060069

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9400000000-74dbc81ab5e686655977
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.040 532.151 52
  89.041 58.929 4
  90.047 301.802 29
  91.056 10000.000 999
  116.052 38.131 2
  117.059 2676.633 266
  118.069 2617.369 260
  145.049 39.472 2
//