ACCESSION: MSBNK-Athens_Univ-AU501404
RECORD_TITLE: Methyl salicylate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2021.04.19
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5014

CH$NAME: Methyl salicylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.0473
CH$SMILES: COC(=O)C1=CC=CC=C1O
CH$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: CHEBI 31832
CH$LINK: KEGG C12305
CH$LINK: PUBCHEM CID:4133
CH$LINK: INCHIKEY OSWPMRLSEDHDFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13848808

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.579 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 153.0564
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-02t9-9000000000-726a6b05de66e7ea8426
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.003 C3HO+ 1 53.0022 16.01
  54.0471 C4H6+ 1 54.0464 13.42
  62.0157 C5H2+ 1 62.0151 9.02
  63.0231 C5H3+ 1 63.0229 3.25
  64.0308 C5H4+ 1 64.0308 0.26
  65.0385 C5H5+ 1 65.0386 -0.75
  81.0333 C5H5O+ 1 81.0335 -2.45
  82.0407 C5H6O+ 1 82.0413 -8.05
  92.0246 C6H4O+ 1 92.0257 -11.73
  111.0433 C6H7O2+ 1 111.0441 -6.73
  121.0279 C7H5O2+ 1 121.0284 -4.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.003 1224 10
  54.0471 4768 42
  62.0157 1560 13
  63.0231 57744 512
  64.0308 41888 371
  65.0385 112596 999
  81.0333 928 8
  82.0407 680 6
  92.0246 52660 467
  111.0433 1240 11
  121.0279 6580 58
//