ACCESSION: MSBNK-Athens_Univ-AU505810
RECORD_TITLE: Bis (2,6-diisopropylphenyl)-carbodiimide; GC-APCI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 22.568 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 285.2781
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$SPLASH: splash10-00dj-0920000000-f022922292d64f2c764c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0586 C8H7N+ 1 117.0573 11.11
118.0652 C8H8N+ 1 118.0651 0.33
120.0813 C8H10N+ 1 120.0808 4.74
128.0621 C10H8+ 1 128.0621 0.22
130.0646 C9H8N+ 1 130.0651 -4.2
131.0744 C9H9N+ 1 131.073 11.16
131.0856 C10H11+ 1 131.0855 0.35
132.0817 C9H10N+ 1 132.0808 7.07
133.0895 C9H11N+ 1 133.0886 7.13
143.0747 C10H9N+ 1 143.073 12.34
144.084 C10H10N+ 1 144.0808 22.56
146.0996 C10H12N+ 1 146.0964 21.82
147.1025 C10H13N+ 1 147.1043 -11.59
148.1157 C10H14N+ 1 148.1121 24.73
160.1144 C11H14N+ 1 160.1121 14.35
168.0826 C12H10N+ 1 168.0808 11.07
170.1003 C12H12N+ 1 170.0964 22.52
171.1084 C12H13N+ 1 171.1043 24.03
172.1151 C12H14N+ 1 172.1121 17.42
173.1216 C12H15N+ 1 173.1199 9.6
176.1455 C12H18N+ 1 176.1434 11.97
186.1302 C13H16N+ 1 186.1277 13.27
187.1373 C13H17N+ 1 187.1356 9.09
196.113 C14H14N+ 1 196.1121 4.86
197.1223 C14H15N+ 1 197.1199 12.05
198.1306 C14H16N+ 1 198.1277 14.7
200.1461 C14H18N+ 1 200.1434 13.81
212.1452 C15H18N+ 1 212.1434 8.6
220.0985 C15H12N2+ 1 220.0995 -4.59
221.1082 C15H13N2+ 1 221.1073 4.15
233.108 C16H13N2+ 1 233.1073 2.95
246.1195 C17H14N2+ 1 246.1151 17.73
247.1243 C17H15N2+ 1 247.123 5.24
248.1275 C17H16N2+ 1 248.1308 -13.13
261.1391 C18H17N2+ 1 261.1386 1.83
263.1563 C18H19N2+ 1 263.1543 7.54
276.1622 C19H20N2+ 1 276.1621 0.3
277.1688 C19H21N2+ 1 277.1699 -3.95
289.1734 C20H21N2+ 1 289.1699 11.89
290.1757 C20H22N2+ 1 290.1778 -7.17
303.1854 C21H23N2+ 1 303.1856 -0.54
304.1885 C21H24N2+ 1 304.1934 -16.18
317.1985 C22H25N2+ 1 317.2012 -8.69
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
117.0586 120 172
118.0652 232 333
120.0813 384 551
128.0621 192 275
130.0646 268 384
131.0744 244 350
131.0856 168 241
132.0817 672 964
133.0895 152 218
143.0747 204 292
144.084 636 912
146.0996 696 999
147.1025 128 183
148.1157 372 533
160.1144 300 430
168.0826 112 160
170.1003 588 843
171.1084 360 516
172.1151 392 562
173.1216 148 212
176.1455 160 229
186.1302 504 723
187.1373 176 252
196.113 216 310
197.1223 164 235
198.1306 124 177
200.1461 292 419
212.1452 164 235
220.0985 108 155
221.1082 132 189
233.108 168 241
246.1195 160 229
247.1243 248 355
248.1275 124 177
261.1391 160 229
263.1563 136 195
276.1622 112 160
277.1688 128 183
289.1734 240 344
290.1757 104 149
303.1854 192 275
304.1885 168 241
317.1985 156 223
//
