ACCESSION: MSBNK-RIKEN-PR101044
RECORD_TITLE: 1-Methoxy-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 176.07115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0159-1900000000-2e4effabfe68aa8637b5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  89.0406 344 269
  90.0481 326.3 255
  104.0512 671 525
  105.0587 520.2 407
  116.0514 611 478
  117.0589 764.6 599
  132.0465 129.1 101
  133.0532 1276 999
  144.0462 272.4 213
  145.0537 228.3 179
  148.0778 241.5 189
  161.0482 575.9 451
  176.0712 674 528
//