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MassBank Record: MSBNK-RIKEN-PR100930

Methyl Salicylate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100930
RECORD_TITLE: Methyl Salicylate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.10.22)
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$NAME: Methyl Salicylate
CH$NAME: 2-Hydroxybenzoic acid methyl ester
CH$NAME: Methyl 2-hydroxybenzoate
CH$NAME: Oil of wintergreen
CH$NAME: Wintergreen oil
CH$NAME: Gaultheriaoel
CH$NAME: Gaultheria oil
CH$NAME: Pyrola
CH$NAME: Panalgesic
CH$NAME: Methyl Salicylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: COC(=O)c(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
CH$LINK: CAS 119-36-8
CH$LINK: CHEMSPIDER 10724719
CH$LINK: KEGG C12305
CH$LINK: PUBCHEM CID:4133
CH$LINK: INCHIKEY OSWPMRLSEDHDFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5025659

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 151.03954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fk9-3900000000-e2029bf3c75775175ff3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  67.0363 7.776 232
  95.0369 11.15 333
  123.0373 33.47 999
  134.9916 2.974 89
  136.0484 3.031 90
  151.0395 17.27 515
//

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