ACCESSION: MSBNK-Athens_Univ-AU260306
RECORD_TITLE: Carbetamide; LC-ESI-QTOF; MS2; CE: Ramp 19.3-29.0 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2603
CH$NAME: Carbetamide
CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H16N2O3
CH$EXACT_MASS: 236.1160924
CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1
CH$LINK: CAS
16118-49-3
CH$LINK: PUBCHEM
CID:152031
CH$LINK: INCHIKEY
AMRQXHFXNZFDCH-SECBINFHSA-N
CH$LINK: CHEMSPIDER
133997
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.3-29.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.566 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 237.1231
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-9700000000-78590affd466977eb3ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.0338 C2H5O+ 1 45.0335 6.68
46.0651 C2H8N+ 1 46.0651 -0.63
55.0174 C3H3O+ 1 55.0178 -7.31
72.0441 C3H6NO+ 1 72.0444 -4.61
72.0804 C4H10N+ 1 72.0808 -5.72
73.0836 C3[13]CH10N+ 1 73.0847 -14.51
92.0499 C6H6N+ 1 92.0495 4.73
95.0496 C6H7O+ 1 95.0491 4.49
100.0766 C5H10NO+ 1 100.0757 8.99
101.0799 C4[13]CH10NO+ 1 101.0796 3.09
105.0454 C6H5N2+ 1 105.0447 6.47
118.0871 C5H12NO2+ 1 118.0863 7.44
119.0895 C4[13]CH12NO2+ 1 119.0902 -5.62
120.0444 C7H6NO+ 1 120.0444 0.08
121.0472 C6[13]CH6NO+ 1 121.0483 -8.64
138.0548 C7H8NO2+ 1 138.055 -0.93
192.0644 C10H10NO3+ 1 192.0655 -5.83
193.0685 C9[13]CH10NO3+ 1 193.0694 -4.91
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
45.0338 17564 37
46.0651 11296 24
55.0174 8784 18
72.0441 68128 145
72.0804 466200 999
73.0836 15132 32
92.0499 30084 64
95.0496 5148 11
100.0766 76696 164
101.0799 4144 8
105.0454 4500 9
118.0871 161728 346
119.0895 12840 27
120.0444 168428 360
121.0472 18144 38
138.0548 5508 11
192.0644 33040 70
193.0685 2564 5
//
