ACCESSION: MSBNK-Athens_Univ-AU504305
RECORD_TITLE: (+/-)-Camphor; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2021.04.20
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 5043

CH$NAME: (+/-)-Camphor
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₆O
CH$EXACT_MASS: 152.1201
CH$SMILES: CC1(C2CCC1(C(=O)C2)C)C
CH$IUPAC: InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
CH$LINK: CAS 76-22-2
CH$LINK: CHEBI 36773
CH$LINK: KEGG D00098
CH$LINK: LIPIDMAPS LMPR0102120001
CH$LINK: PUBCHEM CID:2537
CH$LINK: INCHIKEY DSSYKIVIOFKYAU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2441

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.031 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 153.1297
MS$FOCUSED_ION: PRECURSOR_M/Z 153.1274
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$SPLASH: splash10-0udi-9000000000-b75ed67dbd181ea6920c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0236 C4H3+ 1 51.0229 13.31
  53.0381 C4H5+ 1 53.0386 -8.91
  65.039 C5H5+ 1 65.0386 6.47
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  51.0236 192 999
  53.0381 156 811
  65.039 112 582
//