ACCESSION: MSBNK-RIKEN_ReSpect-PT110870
RECORD_TITLE: Syringic aldehyde, Gallaldehyde 3,5-dimethyl ether, Syringylaldehyde, 3,5-Dimethoxy-4-hydroxybenzene carbonal, Syringealdehyde, Syringaldehyde, 4-Hydroxy-3,5-dimethoxybenzaldehyde, 4-hydroxy-3,5-dimethoxybenzaldehyde; LC-ESI-QTOF; MS2
DATE: 2008.09.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Syringic aldehyde
CH$NAME: Gallaldehyde 3,5-dimethyl ether
CH$NAME: Syringylaldehyde
CH$NAME: 3,5-Dimethoxy-4-hydroxybenzene carbonal
CH$NAME: Syringealdehyde
CH$NAME: Syringaldehyde
CH$NAME: 4-Hydroxy-3,5-dimethoxybenzaldehyde
CH$NAME: 4-hydroxy-3,5-dimethoxybenzaldehyde
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Syringaldehyde
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.175
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=O
CH$IUPAC: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
CH$LINK: CAS 134-96-3
CH$LINK: INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 183.06573

PK$SPLASH: splash10-0092-8900000000-d831c678224eb2d019b0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0416 56.36 106
  67.0571 44.28 84
  77.0406 412.6 779
  79.0206 7.43 14
  80.0284 20.4 39
  93.0355 32.39 61
  95.0504 473.4 894
  96.9401 11.41 22
  97.03 38.02 72
  97.9451 8.936 17
  97.9704 62.85 119
  99.5116 9.668 18
  99.9731 5.592 11
  100.5083 6.073 11
  107.0159 6.281 12
  110.0361 8.291 16
  111.0447 6.127 12
  114.9513 9.349 18
  123.045 529.0 999
  125.0241 83.16 157
  137.968 12.73 24
  140.0477 223.0 421
  141.9553 20.85 39
  155.0713 221.1 418
  183.0657 141.8 268
//