ACCESSION: MSBNK-Athens_Univ-AU504301
RECORD_TITLE: (+/-)-Camphor; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.041 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 153.1284
MS$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$SPLASH: splash10-0udi-0900000000-4d7ff69bd4c001e0632a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0708 C5H9+ 1 69.0699 13.79
  95.0866 C7H11+ 1 95.0855 11.13
  97.066 C6H9O+ 1 97.0648 12.84
  107.0845 C8H11+ 1 107.0855 -10.04
  109.1001 C8H13+ 1 109.1012 -9.99
  135.117 C10H15+ 1 135.1168 1.39
  137.0963 C9H13O+ 1 137.0961 1.33
  138.1039 C9H14O+ 1 138.1039 -0.43
  151.1125 C10H15O+ 1 151.1117 4.81
  152.1214 C10H16O+ 1 152.1196 11.78
  153.1282 C10H17O+ 1 153.1274 5.6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0708 176 6
  95.0866 296 10
  97.066 484 17
  107.0845 300 10
  109.1001 756 27
  135.117 5708 209
  137.0963 1856 67
  138.1039 156 5
  151.1125 152 5
  152.1214 1260 46
  153.1282 27276 999
//