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MassBank Record: AU506303

3-(4-Isopropylphenyl)isobutyraldehyde; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: AU506303
RECORD_TITLE: 3-(4-Isopropylphenyl)isobutyraldehyde; GC-APCI-QTOF; MS2; CE: 30 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 5063

CH$NAME: 3-(4-Isopropylphenyl)isobutyraldehyde
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C13H18O
CH$EXACT_MASS: 190.1358
CH$SMILES: CC(C)C1=CC=C(C=C1)CC(C)C=O
CH$IUPAC: InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
CH$LINK: CAS 103-95-7
CH$LINK: PUBCHEM CID:517827
CH$LINK: INCHIKEY ZFNVDHOSLNRHNN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 451801

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 24.299 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 368.2722
MS$FOCUSED_ION: PRECURSOR_M/Z 191.143
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$SPLASH: splash10-00yi-0900000000-95c2675d717f99e1efe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0846 C9H11+ 1 119.0855 -7.51
  120.0917 C9H12+ 1 120.0934 -13.57
  123.0804 C8H11O+ 1 123.0804 -0.66
  129.0676 C10H9+ 1 129.0699 -17.61
  133.1007 C10H13+ 1 133.1012 -3.25
  161.0967 C11H13O+ 1 161.0961 3.68
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  119.0846 140 699
  120.0917 116 579
  123.0804 148 739
  129.0676 108 539
  133.1007 200 999
  161.0967 124 619
//

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