ACCESSION: MSBNK-Athens_Univ-AU200103
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 246.1235
MS$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$SPLASH: splash10-0pdi-0940000000-ce03f1f3c37669d4a3fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -1.48
117.0569 C8H7N+ 1 117.0573 -3.26
118.0646 C8H8N+ 1 118.0651 -4.6
119.0595 C7H7N2+ 1 119.0604 -6.99
120.0435 C7H6NO+ 1 120.0444 -7.79
122.0598 C7H8NO+ 1 122.06 -1.68
128.0489 C9H6N+ 1 128.0495 -4.84
130.0638 C9H8N+ 1 130.0651 -10.38
131.059 C8H7N2+ 1 131.0604 -10.12
131.0712 C9H9N+ 2 131.073 -13.34
132.0435 C8H6NO+ 1 132.0444 -6.54
132.0652 C5H10NO3+ 2 132.0655 -2.14
132.0797 C9H10N+ 1 132.0808 -8.09
133.0751 C8H9N2+ 1 133.076 -6.77
134.0577 C8H8NO+ 1 134.06 -17.36
135.0543 C7H7N2O+ 1 135.0553 -7.58
135.0909 C8H11N2+ 1 135.0917 -5.8
140.0493 C10H6N+ 1 140.0495 -1.06
142.0644 C10H8N+ 1 142.0651 -5.16
143.0593 C9H7N2+ 1 143.0604 -7.31
144.0676 C9H8N2+ 1 144.0682 -4.38
144.0793 C10H10N+ 2 144.0808 -10.45
145.0386 C8H5N2O+ 1 145.0396 -7.26
145.075 C9H9N2+ 1 145.076 -6.85
145.0864 C5H11N3O2+ 2 145.0846 12.54
146.0796 C4H10N4O2+ 2 146.0798 -1.79
147.056 C8H7N2O+ 1 147.0553 4.69
147.0905 C9H11N2+ 1 147.0917 -7.86
148.061 C8H8N2O+ 1 148.0631 -14.23
155.0598 C10H7N2+ 1 155.0604 -3.8
156.0669 C10H8N2+ 1 156.0682 -8.26
157.074 C10H9N2+ 1 157.076 -12.84
158.0461 C9H6N2O+ 1 158.0475 -8.38
158.0582 C10H8NO+ 1 158.06 -11.83
158.0832 C10H10N2+ 1 158.0838 -4.28
159.0537 C9H7N2O+ 1 159.0553 -10.27
159.0906 C10H11N2+ 1 159.0917 -6.46
160.0561 C4H8N4O3+ 1 160.0591 -18.66
160.0936 C5H12N4O2+ 1 160.0955 -11.76
161.0691 C9H9N2O+ 1 161.0709 -11.34
161.0954 C11H13O+ 2 161.0961 -4.03
163.0855 C9H11N2O+ 1 163.0866 -6.96
169.0748 C11H9N2+ 1 169.076 -7.19
170.0691 C10H8N3+ 1 170.0713 -12.75
170.0805 C11H10N2+ 1 170.0838 -19.43
171.054 C10H7N2O+ 1 171.0553 -7.62
171.0906 C11H11N2+ 1 171.0917 -6.53
173.0693 C10H9N2O+ 1 173.0709 -9.59
173.1054 C11H13N2+ 1 173.1073 -11.07
174.0728 C5H10N4O3+ 1 174.0747 -11.11
175.0853 C10H11N2O+ 1 175.0866 -7.44
176.1168 C10H14N3+ 2 176.1182 -8.34
177.1 C10H13N2O+ 1 177.1022 -12.87
183.0899 C12H11N2+ 1 183.0917 -9.66
184.086 C11H10N3+ 2 184.0869 -5.23
185.0948 C11H11N3+ 2 185.0947 0.21
186.0775 C11H10N2O+ 1 186.0788 -6.71
186.1008 C11H12N3+ 2 186.1026 -9.43
187.0857 C11H11N2O+ 1 187.0866 -4.76
188.0882 C6H12N4O3+ 1 188.0904 -11.76
189.0886 C10H11N3O+ 2 189.0897 -5.53
190.0909 C5H12N5O3+ 1 190.0935 -13.63
199.0843 C12H11N2O+ 1 199.0866 -11.61
200.0805 C11H10N3O+ 2 200.0818 -6.7
200.1172 C12H14N3+ 1 200.1182 -5.2
201.1006 C12H13N2O+ 1 201.1022 -8.35
201.1195 C7H15N5O2+ 1 201.122 -12.35
204.1122 C11H14N3O+ 2 204.1131 -4.41
205.1151 C6H15N5O3+ 1 205.1169 -8.81
211.0858 C13H11N2O+ 1 211.0866 -3.93
212.0826 C12H10N3O+ 1 212.0818 3.36
213.0889 C12H11N3O+ 1 213.0897 -3.59
214.0926 C7H12N5O3+ 1 214.0935 -4.11
226.0959 C13H12N3O+ 1 226.0975 -7.05
227.1001 C8H13N5O3+ 1 227.1013 -5.37
228.1122 C13H14N3O+ 1 228.1131 -4.15
229.1152 C8H15N5O3+ 1 229.1169 -7.51
230.1206 C8H16N5O3+ 2 230.1248 -18.27
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
115.0541 456 5
117.0569 620 7
118.0646 2800 35
119.0595 4328 55
120.0435 460 5
122.0598 400 5
128.0489 2424 31
130.0638 4256 54
131.059 5412 69
131.0712 1708 21
132.0435 4144 53
132.0652 676 8
132.0797 2332 29
133.0751 1804 23
134.0577 448 5
135.0543 440 5
135.0909 408 5
140.0493 400 5
142.0644 1064 13
143.0593 1384 17
144.0676 2888 37
144.0793 5100 65
145.0386 1824 23
145.075 11900 152
145.0864 6560 84
146.0796 1648 21
147.056 2776 35
147.0905 464 5
148.061 828 10
155.0598 500 6
156.0669 416 5
157.074 1200 15
158.0461 2644 33
158.0582 5024 64
158.0832 2200 28
159.0537 8592 110
159.0906 77764 999
160.0561 868 11
160.0936 6444 82
161.0691 1004 12
161.0954 988 12
163.0855 488 6
169.0748 1224 15
170.0691 904 11
170.0805 584 7
171.054 6916 88
171.0906 3824 49
173.0693 14668 188
173.1054 860 11
174.0728 1396 17
175.0853 560 7
176.1168 1048 13
177.1 996 12
183.0899 916 11
184.086 1612 20
185.0948 1212 15
186.0775 7284 93
186.1008 1564 20
187.0857 27488 353
188.0882 3180 40
189.0886 9004 115
190.0909 1348 17
199.0843 964 12
200.0805 2096 26
200.1172 3020 38
201.1006 1064 13
201.1195 628 8
204.1122 43368 557
205.1151 5620 72
211.0858 1424 18
212.0826 992 12
213.0889 10060 129
214.0926 1172 15
226.0959 5188 66
227.1001 984 12
228.1122 48096 617
229.1152 6916 88
230.1206 528 6
//
