ACCESSION: MSBNK-Athens_Univ-AU505807
RECORD_TITLE: Bis (2,6-diisopropylphenyl)-carbodiimide; 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 5058
CH$NAME: Bis (2,6-diisopropylphenyl)-carbodiimide
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C25H34N2
CH$EXACT_MASS: 362.2722
CH$SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N=C=NC2=C(C=CC=C2C(C)C)C(C)C
CH$IUPAC: InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3
CH$LINK: CAS
2162-74-5
CH$LINK: PUBCHEM
CID:75100
CH$LINK: INCHIKEY
XLDBGFGREOMWSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
67651
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 22.588 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 285.28
MS$FOCUSED_ION: PRECURSOR_M/Z 362.2717
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-000b-0927000000-ea7850b9807791024b14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.1042 C9H13N+ 1 135.1043 -0.29
146.0987 C10H12N+ 1 146.0964 15.54
148.1111 C10H14N+ 1 148.1121 -6.5
160.1136 C11H14N+ 1 160.1121 9.52
162.1259 C11H16N+ 1 162.1277 -11.53
174.1273 C12H16N+ 1 174.1277 -2.29
175.1345 C12H17N+ 1 175.1356 -5.93
176.1409 C12H18N+ 1 176.1434 -14.01
186.1279 C13H16N+ 1 186.1277 0.78
187.1339 C13H17N+ 1 187.1356 -8.61
188.1437 C13H18N+ 1 188.1434 1.59
200.141 C14H18N+ 1 200.1434 -11.94
212.1434 C15H18N+ 1 212.1434 0.04
213.1493 C15H19N+ 1 213.1512 -8.91
214.1638 C15H20N+ 1 214.159 22.4
228.1764 C16H22N+ 1 228.1747 7.74
291.1878 C20H23N2+ 1 291.1856 7.53
319.2202 C22H27N2+ 1 319.2169 10.29
320.2208 C22H28N2+ 1 320.2247 -12.33
321.2321 C22H29N2+ 1 321.2325 -1.36
322.2361 C22H30N2+ 1 322.2404 -13.27
347.2487 C24H31N2+ 1 347.2482 1.47
348.2547 C24H32N2+ 1 348.256 -3.83
349.2631 C24H33N2+ 1 349.2638 -1.99
361.2649 C25H33N2+ 1 361.2638 2.87
362.2663 C25H34N2+ 1 362.2717 -14.81
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
135.1042 200 90
146.0987 128 58
148.1111 468 212
160.1136 120 54
162.1259 452 205
174.1273 232 105
175.1345 212 96
176.1409 104 47
186.1279 2200 999
187.1339 508 230
188.1437 208 94
200.141 140 63
212.1434 484 219
213.1493 168 76
214.1638 188 85
228.1764 256 116
291.1878 112 50
319.2202 544 247
320.2208 172 78
321.2321 184 83
322.2361 116 52
347.2487 1804 819
348.2547 544 247
349.2631 104 47
361.2649 444 201
362.2663 200 90
//
