ACCESSION: MSBNK-IPB_Halle-PB000505
RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fb9-9600000000-5d3ebbee65af98271928
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.021 62.355 5
  50.015 159.751 14
  51.023 693.356 68
  52.031 871.592 86
  53.037 57.113 4
  63.023 791.027 78
  64.030 125.814 11
  65.039 819.998 80
  75.022 41.938 3
  76.029 171.063 16
  77.037 3168.524 315
  78.043 3947.412 393
  79.041 2988.908 297
  80.045 65.390 5
  89.038 2761.285 275
  90.045 1752.842 174
  91.053 472.354 46
  95.048 337.435 32
  96.043 170.511 16
  102.035 49.663 3
  104.050 10000.000 999
  105.056 1867.620 185
  106.048 73.667 6
  116.051 176.857 16
  117.058 949.950 93
  132.043 227.348 21
  133.050 122.779 11
//