ACCESSION: MSBNK-Athens_Univ-AU505808
RECORD_TITLE: Bis (2,6-diisopropylphenyl)-carbodiimide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 22.578 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 283.263
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$SPLASH: splash10-01pa-0923000000-043a0688ea76f5e27869
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0792 C8H10N+ 1 120.0808 -12.83
132.0817 C9H10N+ 1 132.0808 6.94
134.0974 C9H12N+ 1 134.0964 6.91
135.1056 C9H13N+ 1 135.1043 10.32
135.1136 C10H15+ 1 135.1168 -23.64
144.0806 C10H10N+ 1 144.0808 -0.91
145.0875 C10H11N+ 1 145.0886 -7.54
146.0991 C10H12N+ 1 146.0964 18.53
148.1133 C10H14N+ 1 148.1121 8.09
160.1121 C11H14N+ 1 160.1121 0.25
162.1295 C11H16N+ 1 162.1277 11.15
171.1068 C12H13N+ 1 171.1043 15.1
172.1146 C12H14N+ 1 172.1121 14.79
176.1468 C12H18N+ 1 176.1434 19.69
186.1287 C13H16N+ 1 186.1277 5.23
187.1345 C13H17N+ 1 187.1356 -5.35
188.1455 C13H18N+ 1 188.1434 11.14
199.1372 C14H17N+ 1 199.1356 8.36
200.1446 C14H18N+ 1 200.1434 5.99
201.1485 C14H19N+ 1 201.1512 -13.22
212.1445 C15H18N+ 1 212.1434 5.32
213.1551 C15H19N+ 1 213.1512 18.07
214.1617 C15H20N+ 1 214.159 12.5
226.1627 C16H20N+ 1 226.159 16.05
304.1873 C21H24N2+ 1 304.1934 -19.94
304.2022 C22H26N+ 1 304.206 -12.55
305.2029 C21H25N2+ 1 305.2012 5.4
317.2 C22H25N2+ 1 317.2012 -3.94
319.2187 C22H27N2+ 1 319.2169 5.57
320.2232 C22H28N2+ 1 320.2247 -4.8
347.2519 C24H31N2+ 1 347.2482 10.63
348.2492 C24H32N2+ 1 348.256 -19.67
361.2651 C25H33N2+ 1 361.2638 3.43
362.2665 C25H34N2+ 1 362.2717 -14.25
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
120.0792 228 86
132.0817 472 178
134.0974 116 43
135.1056 328 124
135.1136 136 51
144.0806 148 56
145.0875 108 40
146.0991 608 230
148.1133 668 252
160.1121 204 77
162.1295 664 251
171.1068 196 74
172.1146 324 122
176.1468 164 62
186.1287 2640 999
187.1345 564 213
188.1455 264 99
199.1372 156 59
200.1446 288 108
201.1485 108 40
212.1445 976 369
213.1551 112 42
214.1617 128 48
226.1627 244 92
304.1873 112 42
304.2022 112 42
305.2029 376 142
317.2 152 57
319.2187 436 164
320.2232 220 83
347.2519 824 311
348.2492 220 83
361.2651 236 89
362.2665 140 52
//
