ACCESSION: MSBNK-Athens_Univ-AU506308
RECORD_TITLE: 3-(4-Isopropylphenyl)isobutyraldehyde; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.009 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 190.1362
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$SPLASH: splash10-017i-0900000000-250b32df0ccef62b6ba0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O+ 1 55.0178 18.65
55.0539 C4H7+ 1 55.0542 -5.1
69.0328 C4H5O+ 1 69.0335 -9.71
79.0555 C6H7+ 1 79.0542 16.09
91.0535 C7H7+ 1 91.0542 -7.81
105.0695 C8H9+ 1 105.0699 -3.82
115.0543 C9H7+ 1 115.0542 0.38
116.0616 C9H8+ 1 116.0621 -3.99
117.0694 C9H9+ 1 117.0699 -4.2
118.0761 C9H10+ 1 118.0777 -13.61
119.0854 C9H11+ 1 119.0855 -0.78
128.0618 C10H8+ 1 128.0621 -1.73
129.0698 C10H9+ 1 129.0699 -0.87
131.0483 C9H7O+ 1 131.0491 -6.72
131.0854 C10H11+ 1 131.0855 -0.8
132.0571 C9H8O+ 1 132.057 0.77
132.0945 C10H12+ 1 132.0934 8.96
133.0656 C9H9O+ 1 133.0648 5.93
133.1013 C10H13+ 1 133.1012 1.14
135.082 C9H11O+ 1 135.0804 11.53
141.0683 C11H9+ 1 141.0699 -11.32
142.0786 C11H10+ 1 142.0777 6.3
143.0845 C11H11+ 1 143.0855 -7.15
145.0649 C10H9O+ 1 145.0648 0.94
147.0822 C10H11O+ 1 147.0804 11.75
147.1203 C11H15+ 1 147.1168 23.76
148.0855 C10H12O+ 1 148.0883 -18.84
175.1145 C12H15O+ 1 175.1117 15.54
176.1202 C12H16O+ 1 176.1196 3.78
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0189 252 28
55.0539 140 16
69.0328 124 14
79.0555 108 12
91.0535 604 69
105.0695 2756 315
115.0543 2296 263
116.0616 312 35
117.0694 8720 999
118.0761 1400 160
119.0854 724 82
128.0618 2552 292
129.0698 8372 959
131.0483 224 25
131.0854 1412 161
132.0571 140 16
132.0945 656 75
133.0656 428 49
133.1013 7012 803
135.082 124 14
141.0683 164 18
142.0786 448 51
143.0845 140 16
145.0649 560 64
147.0822 1264 144
147.1203 280 32
148.0855 152 17
175.1145 540 61
176.1202 108 12
//
