MassBank Record: MSBNK-Athens_Univ-AU200102
ACCESSION: MSBNK-Athens_Univ-AU200102
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.02
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2001
CH$NAME: 4-Acetamidoantipyrin
CH$NAME: 4-Acetamidoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H15N3O2
CH$EXACT_MASS: 245.1164267
CH$SMILES: CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
CH$LINK: CAS
83-15-8
CH$LINK: CHEBI
83513
CH$LINK: PUBCHEM
CID:65743
CH$LINK: INCHIKEY
OIAGWXKSCXPNNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59166
CH$LINK: COMPTOX
DTXSID40232106
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.9 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$FOCUSED_ION: BASE_PEAK 246.1234
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0fb9-0090000000-725418e189be61f1efc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
145.0753 C9H9N2+ 1 145.076 -4.82
159.0905 C10H11N2+ 1 159.0917 -7.63
160.094 C9[13]CH11N2+ 1 160.0947 -4.37
172.0617 C10H8N2O+ 1 172.0631 -8.24
186.0777 C11H10N2O+ 1 186.0788 -5.53
187.0857 C11H11N2O+ 1 187.0866 -4.51
188.0883 C10[13]CH11N2O+ 1 188.0896 -6.91
189.0887 C10H11N3O+ 2 189.0897 -4.93
204.1124 C11H14N3O+ 2 204.1131 -3.41
205.1153 C10[13]CH14N3O+ 1 205.116 -3.41
228.1127 C13H14N3O+ 1 228.1131 -2.01
229.1155 C12[13]CH14N3O+ 1 229.117 -6.64
230.1193 C12H14N4O+ 2 230.1162 13.25
246.123 C13H16N3O2+ 1 246.1237 -2.96
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
145.0753 9616 10
159.0905 62432 67
160.094 6668 7
172.0617 8060 8
186.0777 6020 6
187.0857 49960 53
188.0883 6916 7
189.0887 6836 7
204.1124 596348 642
205.1153 48676 52
228.1127 926708 999
229.1155 100896 108
230.1193 7116 7
246.123 63680 68
//