ACCESSION: MSBNK-Athens_Univ-AU505809
RECORD_TITLE: Bis (2,6-diisopropylphenyl)-carbodiimide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 22.579 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 283.262
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$SPLASH: splash10-022j-0922000000-468f15569325da6becdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0653 C8H8N+ 1 118.0651 1.17
120.0821 C8H10N+ 1 120.0808 10.96
131.073 C9H9N+ 1 131.073 0.56
132.0805 C9H10N+ 1 132.0808 -1.82
144.0822 C10H10N+ 1 144.0808 9.96
145.0889 C10H11N+ 1 145.0886 1.8
146.0978 C10H12N+ 1 146.0964 9.5
148.1141 C10H14N+ 1 148.1121 13.94
158.1001 C11H12N+ 1 158.0964 23.34
160.1143 C11H14N+ 1 160.1121 13.6
162.1316 C11H16N+ 1 162.1277 23.78
171.1072 C12H13N+ 1 171.1043 17.14
172.1148 C12H14N+ 1 172.1121 15.88
173.1199 C12H15N+ 1 173.1199 0.11
176.1436 C12H18N+ 1 176.1434 1.3
184.1137 C13H14N+ 1 184.1121 8.98
186.1307 C13H16N+ 1 186.1277 15.86
187.1353 C13H17N+ 1 187.1356 -1.13
188.1444 C13H18N+ 1 188.1434 5.64
199.1369 C14H17N+ 1 199.1356 6.67
200.1472 C14H18N+ 1 200.1434 19.16
212.1473 C15H18N+ 1 212.1434 18.44
213.1481 C15H19N+ 1 213.1512 -14.64
226.1612 C16H20N+ 1 226.159 9.52
263.1547 C18H19N2+ 1 263.1543 1.58
275.1542 C19H19N2+ 1 275.1543 -0.32
277.1717 C19H21N2+ 1 277.1699 6.58
289.1709 C20H21N2+ 1 289.1699 3.31
303.1867 C21H23N2+ 1 303.1856 3.72
304.1926 C21H24N2+ 1 304.1934 -2.76
305.1998 C21H25N2+ 1 305.2012 -4.81
317.2031 C22H25N2+ 1 317.2012 5.92
318.2108 C22H26N2+ 1 318.2091 5.5
319.2191 C22H27N2+ 1 319.2169 6.84
347.2531 C24H31N2+ 2 347.2482 14.2
362.2773 C25H34N2+ 1 362.2717 15.7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
118.0653 152 123
120.0821 416 337
131.073 252 204
132.0805 636 515
144.0822 204 165
145.0889 148 120
146.0978 752 609
148.1141 540 437
158.1001 140 113
160.1143 336 272
162.1316 548 444
171.1072 528 428
172.1148 436 353
173.1199 108 87
176.1436 132 107
184.1137 104 84
186.1307 1232 999
187.1353 380 308
188.1444 156 126
199.1369 124 100
200.1472 204 165
212.1473 656 531
213.1481 220 178
226.1612 104 84
263.1547 332 269
275.1542 176 142
277.1717 140 113
289.1709 160 129
303.1867 164 132
304.1926 460 373
305.1998 340 275
317.2031 312 252
318.2108 112 90
319.2191 408 330
347.2531 240 194
362.2773 112 90
//
