ACCESSION: MSBNK-Athens_Univ-AU277602
RECORD_TITLE: Dimethylaminophenazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2776
CH$NAME: Dimethylaminophenazone
CH$NAME: Aminopyrine
CH$NAME: 4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H17N3O
CH$EXACT_MASS: 231.1371622
CH$SMILES: CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: CAS
58-15-1
CH$LINK: CHEBI
160246
CH$LINK: KEGG
D00556
CH$LINK: PUBCHEM
CID:6009
CH$LINK: INCHIKEY
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5787
CH$LINK: COMPTOX
DTXSID7020504
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.933 min
AC$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 232.1443
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1444
MS$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$SPLASH: splash10-0560-0940000000-cc43fe9d62ac26728aea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0907 C6H11N2+ 1 111.0917 -8.66
113.1065 C6H13N2+ 1 113.1073 -7.08
114.1112 C5[13]CH13N2+ 1 114.1112 -0.58
117.0567 C8H7N+ 1 117.0573 -5.42
118.0642 C8H8N+ 1 118.0651 -8.1
119.0671 C7[13]CH8N+ 1 119.069 -16.45
123.0539 C6H7N2O+ 1 123.0553 -11.29
125.0723 C6H9N2O+ 1 125.0709 11.18
127.0864 C6H11N2O+ 1 127.0866 -1.68
128.0487 C9H6N+ 1 128.0495 -5.79
129.1022 C6H13N2O+ 1 129.1022 -0.17
130.0629 C9H8N+ 1 130.0651 -17.22
132.0434 C8H6NO+ 1 132.0444 -7.86
132.0792 C9H10N+ 1 132.0808 -11.59
133.0472 C7[13]CH6NO+ 1 133.0483 -8.16
133.0751 C8H9N2+ 1 133.076 -7.15
134.0587 C8H8NO+ 1 134.06 -9.69
139.085 C7H11N2O+ 1 139.0866 -11.13
140.0898 C6[13]CH11N2O+ 1 140.0905 -4.75
142.0666 C10H8N+ 1 142.0651 10.06
144.0791 C10H10N+ 1 144.0808 -11.73
145.0861 C10H11N+ 1 145.0886 -17.25
146.0585 C9H8NO+ 1 146.06 -10.32
147.0622 C8[13]CH8NO+ 1 147.0639 -12.01
147.0905 C9H11N2+ 1 147.0917 -7.82
149.1059 C9H13N2+ 1 149.1073 -9.6
150.1089 C8[13]CH13N2+ 1 150.1112 -15.44
155.0692 C11H9N+ 1 155.073 -24.08
158.0586 C10H8NO+ 1 158.06 -8.84
159.0902 C10H11N2+ 1 159.0917 -8.99
160.0745 C10H10NO+ 1 160.0757 -7.21
160.0936 C9[13]CH11N2+ 1 160.0956 -12.22
161.069 C9H9N2O+ 1 161.0709 -11.93
161.1052 C10H13N2+ 1 161.1073 -13.13
162.0782 C9H10N2O+ 1 162.0788 -3.55
163.1206 C10H15N2+ 1 163.123 -14.63
169.0762 C11H9N2+ 1 169.076 0.88
170.058 C11H8NO+ 1 170.06 -11.85
172.0616 C10H8N2O+ 1 172.0631 -8.69
173.1069 C11H13N2+ 1 173.1073 -2.23
175.085 C10H11N2O+ 1 175.0866 -9.2
176.0883 C9[13]CH11N2O+ 1 176.0905 -12.57
177.101 C10H13N2O+ 1 177.1022 -7.14
178.1038 C9[13]CH13N2O+ 1 178.1061 -13
179.1091 C8[13]C2H13N2O+ 1 179.1095 -2.39
185.0689 C11H9N2O+ 1 185.0709 -10.75
187.0851 C11H11N2O+ 1 187.0866 -8
188.0929 C11H12N2O+ 1 188.0944 -7.95
189.0976 C10[13]CH12N2O+ 1 189.0983 -3.95
189.1246 C11H15N3+ 2 189.126 -7.65
199.0863 C12H11N2O+ 1 199.0866 -1.68
200.0928 C12H12N2O+ 1 200.0944 -7.94
201.1018 C12H13N2O+ 1 201.1022 -2.03
202.0971 C11H12N3O+ 1 202.0975 -1.95
203.1006 C10[13]CH12N3O+ 1 203.1014 -3.96
204.1489 C12H18N3+ 1 204.1495 -3
214.1328 C13H16N3+ 1 214.1339 -4.93
215.1348 C12[13]CH16N3+ 1 215.1378 -14.07
216.1122 C12H14N3O+ 1 216.1131 -4.24
217.1196 C12H15N3O+ 1 217.121 -6.29
218.1224 C11[13]CH15N3O+ 1 218.1249 -11.36
230.1277 C13H16N3O+ 1 230.1288 -4.6
231.1337 C12[13]CH16N3O+ 1 231.1327 4.3
232.1438 C13H18N3O+ 1 232.1444 -2.71
233.1462 C12[13]CH18N3O+ 1 233.1483 -9.01
234.1506 C11[13]C2H18N3O+ 1 234.1517 -4.56
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
111.0907 7372 100
113.1065 9640 131
114.1112 704 9
117.0567 380 5
118.0642 11880 162
119.0671 1160 15
123.0539 1424 19
125.0723 536 7
127.0864 872 11
128.0487 932 12
129.1022 668 9
130.0629 752 10
132.0434 9064 123
132.0792 1888 25
133.0472 1108 15
133.0751 4364 59
134.0587 2760 37
139.085 8720 118
140.0898 980 13
142.0666 412 5
144.0791 1036 14
145.0861 436 5
146.0585 7256 98
147.0622 876 11
147.0905 1840 25
149.1059 20828 284
150.1089 1820 24
155.0692 612 8
158.0586 2776 37
159.0902 42724 582
160.0745 448 6
160.0936 5288 72
161.069 600 8
161.1052 636 8
162.0782 596 8
163.1206 792 10
169.0762 388 5
170.058 608 8
172.0616 916 12
173.1069 1544 21
175.085 8884 121
176.0883 992 13
177.101 53068 723
178.1038 5804 79
179.1091 396 5
185.0689 1188 16
187.0851 22044 300
188.0929 11480 156
189.0976 1984 27
189.1246 508 6
199.0863 724 9
200.0928 452 6
201.1018 4204 57
202.0971 4128 56
203.1006 720 9
204.1489 1532 20
214.1328 3172 43
215.1348 600 8
216.1122 10888 148
217.1196 16624 226
218.1224 3232 44
230.1277 8048 109
231.1337 1860 25
232.1438 73240 999
233.1462 10352 141
234.1506 908 12
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