ACCESSION: MSBNK-Athens_Univ-AU506307
RECORD_TITLE: 3-(4-Isopropylphenyl)isobutyraldehyde; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.019 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 190.134
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$SPLASH: splash10-003s-0900000000-3a3b1ed6d1c8c962aa07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0544 C7H7+ 1 91.0542 1.58
92.0613 C7H8+ 1 92.0621 -8.6
105.0695 C8H9+ 1 105.0699 -3.49
115.0547 C9H7+ 1 115.0542 4.29
116.0619 C9H8+ 1 116.0621 -1.74
117.0698 C9H9+ 1 117.0699 -0.31
118.0755 C9H10+ 1 118.0777 -18.31
119.0853 C9H11+ 1 119.0855 -1.53
128.0624 C10H8+ 1 128.0621 3.03
129.0697 C10H9+ 1 129.0699 -1.64
131.0854 C10H11+ 1 131.0855 -0.89
132.0933 C10H12+ 1 132.0934 -0.71
133.0646 C9H9O+ 1 133.0648 -1.5
133.1007 C10H13+ 1 133.1012 -3.34
142.0765 C11H10+ 1 142.0777 -8.72
145.0666 C10H9O+ 1 145.0648 12.42
145.1006 C11H13+ 1 145.1012 -4.2
146.0712 C10H10O+ 1 146.0726 -9.75
147.0792 C10H11O+ 1 147.0804 -8.71
147.116 C11H15+ 1 147.1168 -5.77
149.0978 C10H13O+ 1 149.0961 11.76
157.1005 C12H13+ 1 157.1012 -4.12
175.1108 C12H15O+ 1 175.1117 -5.65
189.1263 C13H17O+ 1 189.1274 -5.66
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
91.0544 268 18
92.0613 120 8
105.0695 900 60
115.0547 1400 94
116.0619 140 9
117.0698 3072 207
118.0755 444 29
119.0853 832 56
128.0624 564 38
129.0697 6500 438
131.0854 1176 79
132.0933 2188 147
133.0646 772 52
133.1007 14792 999
142.0765 308 20
145.0666 116 7
145.1006 128 8
146.0712 144 9
147.0792 8652 584
147.116 716 48
149.0978 104 7
157.1005 600 40
175.1108 6356 429
189.1263 152 10
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