ACCESSION: MSBNK-Athens_Univ-AU200106
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: Ramp 19.7-29.5 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.7-29.5 eV
AC$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 4.065 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$FOCUSED_ION: BASE_PEAK 246.1244
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0ugi-9680000000-a6dc9c4dec1377854a82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -5.56
57.0524 C2[13]CH6N+ 1 57.0534 -16.4
58.0648 C3H8N+ 1 58.0651 -5.6
77.0382 C6H5+ 1 77.0386 -4.57
83.0605 C4H7N2+ 1 83.0604 1.72
84.0637 C3[13]CH7N2+ 1 84.0643 -6.41
85.0759 C4H9N2+ 1 85.076 -1.34
94.0657 C6H8N+ 1 94.0651 5.94
95.0495 C6H7O+ 2 95.0491 3.6
95.0705 C5[13]CH8N+ 1 95.069 15.72
96.081 C6H10N+ 1 96.0808 2.1
104.0506 C7H6N+ 1 104.0495 11.02
105.0533 C6[13]CH6N+ 1 105.0534 -0.37
111.0568 C5H7N2O+ 1 111.0553 13.94
132.0437 C8H6NO+ 1 132.0444 -5.32
144.0803 C10H10N+ 2 144.0808 -3.19
145.0753 C9H9N2+ 1 145.076 -4.67
146.0596 C9H8NO+ 1 146.06 -3.08
159.0543 C9H7N2O+ 1 159.0553 -5.93
159.091 C10H11N2+ 1 159.0917 -4.3
160.0936 C9[13]CH11N2+ 1 160.0956 -12.5
171.0541 C10H7N2O+ 1 171.0553 -6.69
171.0907 C11H11N2+ 1 171.0917 -5.56
172.0619 C10H8N2O+ 1 172.0631 -6.77
173.0697 C10H9N2O+ 1 173.0709 -7.24
185.0697 C11H9N2O+ 1 185.0709 -6.54
186.0772 C11H10N2O+ 1 186.0788 -8.48
187.0859 C11H11N2O+ 1 187.0866 -3.67
188.0892 C10[13]CH11N2O+ 1 188.0905 -6.8
189.0891 C10H11N3O+ 2 189.0897 -2.89
204.1129 C11H14N3O+ 2 204.1131 -0.93
205.1156 C10[13]CH14N3O+ 1 205.117 -6.89
213.0893 C12H11N3O+ 1 213.0897 -1.84
226.0968 C13H12N3O+ 1 226.0975 -3.25
228.1133 C13H14N3O+ 1 228.1131 0.54
229.1161 C12[13]CH14N3O+ 1 229.117 -3.93
230.1188 C11[13]C2H14N3O+ 1 230.1204 -7.08
246.1238 C13H16N3O2+ 1 246.1237 0.46
247.1265 C12[13]CH16N3O2+ 1 247.1276 -4.28
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0492 185940 230
57.0524 4964 6
58.0648 5840 7
77.0382 8516 10
83.0605 804384 999
84.0637 33364 41
85.0759 41196 51
94.0657 60972 75
95.0495 12200 15
95.0705 4388 5
96.081 7064 8
104.0506 506260 628
105.0533 27572 34
111.0568 8760 10
132.0437 4212 5
144.0803 4352 5
145.0753 14924 18
146.0596 16908 20
159.0543 7328 9
159.091 82348 102
160.0936 7812 9
171.0541 7292 9
171.0907 4172 5
172.0619 14884 18
173.0697 26968 33
185.0697 8200 10
186.0772 9048 11
187.0859 53288 66
188.0892 5812 7
189.0891 11240 13
204.1129 351160 436
205.1156 46836 58
213.0893 19436 24
226.0968 9132 11
228.1133 563432 699
229.1161 85284 105
230.1188 6056 7
246.1238 66896 83
247.1265 7920 9
//
