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MassBank Record: MSBNK-Athens_Univ-AU504302

(+/-)-Camphor; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU504302
RECORD_TITLE: (+/-)-Camphor; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25┬Ám film thickness, Restek
AC$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 9.036 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 153.1254
MS$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$SPLASH: splash10-0f79-3900000000-66c77dae0c844882bc9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 2.45
  59.05 C3H7O+ 1 59.0491 15.27
  67.0548 C5H7+ 1 67.0542 8.19
  69.0332 C4H5O+ 1 69.0335 -4.29
  69.0701 C5H9+ 1 69.0699 2.76
  95.0875 C7H11+ 1 95.0855 20.58
  97.0656 C6H9O+ 1 97.0648 8.4
  107.0865 C8H11+ 1 107.0855 8.84
  109.1028 C8H13+ 1 109.1012 15.16
  119.0855 C9H11+ 1 119.0855 0.05
  135.1166 C10H15+ 1 135.1168 -1.48
  137.096 C9H13O+ 1 137.0961 -0.87
  138.1018 C9H14O+ 1 138.1039 -15.33
  153.1268 C10H17O+ 1 153.1274 -4.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0544 176 105
  59.05 196 117
  67.0548 148 88
  69.0332 360 216
  69.0701 584 350
  95.0875 108 64
  97.0656 572 343
  107.0865 212 127
  109.1028 376 225
  119.0855 168 100
  135.1166 1396 838
  137.096 1036 621
  138.1018 116 69
  153.1268 1664 999
//

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