ACCESSION: MSBNK-Athens_Univ-AU501701
RECORD_TITLE: beta-Pinene; GC-APCI-QTOF; MS2; CE: 10 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 5017

CH$NAME: beta-Pinene
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₆
CH$EXACT_MASS: 136.1252
CH$SMILES: CC1(C2CCC(=C)C1C2)C
CH$IUPAC: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
CH$LINK: CAS 18172-67-3
CH$LINK: CHEBI 50025
CH$LINK: KEGG C09882
CH$LINK: PUBCHEM CID:14896
CH$LINK: INCHIKEY WTARULDDTDQWMU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14198

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 7.172 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 137.1334
MS$FOCUSED_ION: PRECURSOR_M/Z 137.1325
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$SPLASH: splash10-000i-0900000000-6577d384a350a692ab3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.1025 C9H13+ 1 121.1012 10.93
  135.1175 C10H15+ 1 135.1168 4.88
  136.1249 C10H16+ 1 136.1247 1.87
  137.1341 C10H17+ 1 137.1325 11.82
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  121.1025 604 450
  135.1175 436 325
  136.1249 448 333
  137.1341 1340 999
//