ACCESSION: MSBNK-Athens_Univ-AU501403
RECORD_TITLE: Methyl salicylate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.584 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 153.0561
MS$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$SPLASH: splash10-0006-9100000000-e7e43976e6c8ec89e038
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0472 C4H6+ 1 54.0464 14.82
  63.0232 C5H3+ 1 63.0229 4.91
  64.031 C5H4+ 1 64.0308 3.57
  65.0386 C5H5+ 1 65.0386 0.43
  81.033 C5H5O+ 1 81.0335 -6.5
  92.0245 C6H4O+ 1 92.0257 -12.67
  111.0435 C6H7O2+ 1 111.0441 -5.32
  120.0203 C7H4O2+ 1 120.0206 -2.16
  121.0274 C7H5O2+ 1 121.0284 -8.34
  138.0321 C7H6O3+ 1 138.0311 6.95
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  54.0472 2636 11
  63.0232 13596 61
  64.031 17820 80
  65.0386 107532 484
  81.033 1360 6
  92.0245 221828 999
  111.0435 5112 23
  120.0203 1952 8
  121.0274 57396 258
  138.0321 6736 30
//