ACCESSION: MSBNK-Athens_Univ-AU506310
RECORD_TITLE: 3-(4-Isopropylphenyl)isobutyraldehyde; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.009 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 190.1368
MS$FOCUSED_ION: PRECURSOR_M/Z 190.1352
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-014i-0900000000-01eecd65063bfc56308c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.88
  65.0385 C5H5+ 1 65.0386 -1.51
  79.0533 C6H7+ 1 79.0542 -11.32
  91.0541 C7H7+ 1 91.0542 -0.98
  95.049 C6H7O+ 1 95.0491 -1.3
  103.054 C8H7+ 1 103.0542 -1.96
  105.069 C8H9+ 1 105.0699 -8.66
  115.0542 C9H7+ 1 115.0542 -0.48
  117.0697 C9H9+ 1 117.0699 -1.25
  126.0457 C10H6+ 1 126.0464 -5.96
  127.0529 C10H7+ 1 127.0542 -10.6
  128.062 C10H8+ 1 128.0621 -0.77
  129.0688 C10H9+ 1 129.0699 -8.31
  131.0514 C9H7O+ 1 131.0491 17.46
  131.0856 C10H11+ 1 131.0855 0.91
  132.0552 C9H8O+ 1 132.057 -13.22
  133.1016 C10H13+ 1 133.1012 2.91
  141.073 C11H9+ 1 141.0699 22.38
  145.0652 C10H9O+ 1 145.0648 2.98
  159.0832 C11H11O+ 1 159.0804 17.11
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0387 116 31
  65.0385 148 39
  79.0533 120 32
  91.0541 776 209
  95.049 136 36
  103.054 300 80
  105.069 256 68
  115.0542 2848 767
  117.0697 3708 999
  126.0457 176 47
  127.0529 200 53
  128.062 2564 690
  129.0688 376 101
  131.0514 356 95
  131.0856 200 53
  132.0552 132 35
  133.1016 144 38
  141.073 460 123
  145.0652 144 38
  159.0832 116 31
//