ACCESSION: MSBNK-Athens_Univ-AU506306
RECORD_TITLE: 3-(4-Isopropylphenyl)isobutyraldehyde; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.017 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 190.1358
MS$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$SPLASH: splash10-0032-0900000000-5dac284ad24269cb977e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0697 C8H9+ 1 105.0699 -1.25
  115.0549 C9H7+ 1 115.0542 5.44
  117.072 C9H9+ 1 117.0699 17.95
  119.0863 C9H11+ 1 119.0855 6.12
  120.0935 C9H12+ 1 120.0934 1.28
  121.0987 C9H13+ 1 121.1012 -20.82
  129.0705 C10H9+ 1 129.0699 4.8
  130.0789 C10H10+ 1 130.0777 9.34
  131.086 C10H11+ 1 131.0855 3.46
  132.0938 C10H12+ 1 132.0934 3.41
  133.1016 C10H13+ 1 133.1012 3.27
  134.0694 C9H10O+ 1 134.0726 -23.79
  134.1066 C10H14+ 1 134.109 -18.21
  135.114 C10H15+ 1 135.1168 -20.88
  146.076 C10H10O+ 1 146.0726 23.42
  146.1075 C11H14+ 1 146.109 -9.99
  147.0815 C10H11O+ 1 147.0804 7.15
  148.0859 C10H12O+ 1 148.0883 -15.73
  148.1217 C11H16+ 1 148.1247 -19.62
  157.1031 C12H13+ 1 157.1012 12.44
  172.1274 C13H16+ 1 172.1247 15.94
  175.1129 C12H15O+ 1 175.1117 6.85
  176.1169 C12H16O+ 1 176.1196 -15.23
  189.1296 C13H17O+ 1 189.1274 11.48
  190.1362 C13H18O+ 1 190.1352 5.41
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  105.0697 324 13
  115.0549 228 9
  117.072 216 8
  119.0863 232 9
  120.0935 1632 67
  121.0987 148 6
  129.0705 1192 49
  130.0789 296 12
  131.086 620 25
  132.0938 4812 198
  133.1016 16548 681
  134.0694 140 5
  134.1066 1248 51
  135.114 152 6
  146.076 316 13
  146.1075 124 5
  147.0815 24272 999
  148.0859 2440 100
  148.1217 164 6
  157.1031 308 12
  172.1274 232 9
  175.1129 15880 653
  176.1169 1224 50
  189.1296 592 24
  190.1362 2836 116
//