ACCESSION: MSBNK-RIKEN-PR100983
RECORD_TITLE: Syringaldehyde; 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$NAME: Syringaldehyde
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 181.05009
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0900000000-371d26896933e850f066
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  123.0081 114.2 425
  151.0027 263.3 979
  166.0263 268.6 999
  181.0501 100.4 373
//