ACCESSION: MSBNK-RIKEN-PR100987
RECORD_TITLE: 1-Methoxy-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1-Methoxy-3-carbaldehyde
CH$NAME: 1-methoxyindole-3-carbaldehyde
CH$NAME: 3-Formyl-1-methoxyindole
CH$NAME: 1-Methoxy-3-formylindole
CH$COMPOUND_CLASS: Indole
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.06333
CH$SMILES: O=Cc(c1)c(c2)c(ccc2)n(OC)1
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: CAS 67282-55-7
CH$LINK: PUBCHEM CID:398554
CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50327976

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 174.05551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-47067e7f0ea5a079a2cb
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  131.0385 8.173 180
  143.8994 2.867 63
  159.0339 45.36 999
  174.0555 19.03 419
//