ACCESSION: MSBNK-RIKEN-PR101041
RECORD_TITLE: Syringaldehyde; 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$NAME: Syringaldehyde
CH$NAME: Syringic aldehyde
CH$NAME: Syringylaldehyde
CH$NAME: Syringealdehyde
CH$NAME: Gallaldehyde 3,5-dimethyl ether
CH$NAME: 4-Hydroxy-3,5-dimethoxybenzaldehyde
CH$NAME: 3,5-Dimethoxy-4-hydroxybenzene carbonal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.05791
CH$SMILES: O=Cc(c1)cc(OC)c(O)c(OC)1
CH$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: CHEMSPIDER 8333
CH$LINK: KNAPSACK C00007558
CH$LINK: PUBCHEM CID:8655
CH$LINK: INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2059643

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

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
  97.0300 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
  123.0450 529 999
  125.0241 83.16 157
  137.9680 12.73 24
  140.0477 223 421
  141.9553 20.85 39
  155.0713 221.1 418
  183.0657 141.8 268
//