ACCESSION: MSBNK-Athens_Univ-AU506309
RECORD_TITLE: 3-(4-Isopropylphenyl)isobutyraldehyde; GC-APCI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.002 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$SPLASH: splash10-014i-0900000000-6c1c8e08bccff2530059
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.6
79.0553 C6H7+ 1 79.0542 13.92
91.0544 C7H7+ 1 91.0542 1.9
103.0547 C8H7+ 1 103.0542 4.15
105.0694 C8H9+ 1 105.0699 -4.38
115.0543 C9H7+ 1 115.0542 0.3
116.0603 C9H8+ 1 116.0621 -15.19
117.0697 C9H9+ 1 117.0699 -1.21
118.0765 C9H10+ 1 118.0777 -10.4
119.0827 C9H11+ 1 119.0855 -23.39
127.0562 C10H7+ 1 127.0542 15.43
128.0619 C10H8+ 1 128.0621 -0.95
129.0694 C10H9+ 1 129.0699 -3.7
130.0755 C10H10+ 1 130.0777 -16.79
131.0505 C9H7O+ 1 131.0491 10.69
131.0867 C10H11+ 1 131.0855 8.62
132.0579 C9H8O+ 1 132.057 7.44
133.063 C9H9O+ 1 133.0648 -13.09
133.1023 C10H13+ 1 133.1012 8.63
141.0704 C11H9+ 1 141.0699 3.86
142.0791 C11H10+ 1 142.0777 9.8
145.067 C10H9O+ 1 145.0648 14.91
147.0839 C10H11O+ 1 147.0804 23.41
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.054 208 31
79.0553 152 23
91.0544 804 122
103.0547 108 16
105.0694 1200 182
115.0543 3544 540
116.0603 448 68
117.0697 6552 999
118.0765 1088 165
119.0827 228 34
127.0562 160 24
128.0619 3612 550
129.0694 1928 293
130.0755 168 25
131.0505 328 50
131.0867 692 105
132.0579 208 31
133.063 104 15
133.1023 812 123
141.0704 368 56
142.0791 180 27
145.067 512 78
147.0839 260 39
//
