ACCESSION: MSBNK-Athens_Univ-AU200105
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.03
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 246.1238
MS$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$SPLASH: splash10-000x-0900000000-1dea69f3926567adba08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 1 115.0542 -2.99
116.0504 C8H6N+ 1 116.0495 7.78
117.0564 C8H7N+ 1 117.0573 -7.99
118.052 C7H6N2+ 1 118.0525 -5.04
118.0637 C8H8N+ 1 118.0651 -11.73
119.0592 C7H7N2+ 1 119.0604 -9.61
128.0484 C9H6N+ 1 128.0495 -8.05
129.0431 C8H5N2+ 1 129.0447 -12.56
129.0527 C4H7N3O2+ 1 129.0533 -4.11
130.0641 C9H8N+ 1 130.0651 -7.94
131.0596 C8H7N2+ 1 131.0604 -5.95
131.0716 C9H9N+ 1 131.073 -10.36
132.0436 C8H6NO+ 1 132.0444 -6.04
132.0679 C8H8N2+ 1 132.0682 -2.5
132.0797 C9H10N+ 1 132.0808 -8.04
133.0747 C8H9N2+ 1 133.076 -9.6
140.0486 C10H6N+ 1 140.0495 -6.12
142.0504 C9H6N2+ 1 142.0525 -15.21
142.0636 C10H8N+ 2 142.0651 -10.5
143.0588 C9H7N2+ 1 143.0604 -11.05
144.0667 C9H8N2+ 1 144.0682 -10.61
144.0794 C10H10N+ 2 144.0808 -9.56
145.0369 C8H5N2O+ 1 145.0396 -18.71
145.0744 C9H9N2+ 1 145.076 -11.02
146.0595 C9H8NO+ 1 146.06 -3.56
147.0545 C8H7N2O+ 1 147.0553 -5.44
155.0604 C10H7N2+ 1 155.0604 0.18
157.0742 C10H9N2+ 1 157.076 -11.38
158.0462 C9H6N2O+ 1 158.0475 -8.21
158.0831 C10H10N2+ 1 158.0838 -4.73
159.055 C9H7N2O+ 1 159.0553 -1.59
159.0906 C10H11N2+ 1 159.0917 -6.94
160.0877 C11H12O+ 2 160.0883 -3.51
170.0703 C10H8N3+ 2 170.0713 -5.94
171.0539 C10H7N2O+ 1 171.0553 -8.07
172.0605 C10H8N2O+ 1 172.0631 -15.11
184.0848 C11H10N3+ 2 184.0869 -11.32
185.0698 C11H9N2O+ 1 185.0709 -6.18
188.0808 C10H10N3O+ 2 188.0818 -5.46
189.085 C5H11N5O3+ 1 189.0856 -3.63
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
115.0539 692 131
116.0504 568 108
117.0564 2576 491
118.052 736 140
118.0637 1432 273
119.0592 2204 420
128.0484 4972 947
129.0431 736 140
129.0527 808 154
130.0641 3724 709
131.0596 2992 570
131.0716 1260 240
132.0436 1440 274
132.0679 904 172
132.0797 3276 624
133.0747 1248 237
140.0486 392 74
142.0504 356 67
142.0636 320 61
143.0588 5212 993
144.0667 3056 582
144.0794 5240 999
145.0369 324 61
145.0744 2808 535
146.0595 2596 494
147.0545 300 57
155.0604 416 79
157.0742 1780 339
158.0462 480 91
158.0831 1032 196
159.055 556 106
159.0906 4064 774
160.0877 1292 246
170.0703 632 120
171.0539 5072 966
172.0605 1784 340
184.0848 860 163
185.0698 1112 212
188.0808 780 148
189.085 392 74
//