ACCESSION: MSBNK-Athens_Univ-AU277603
RECORD_TITLE: Dimethylaminophenazone; LC-ESI-QTOF; MS2; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.881 min
AC$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 232.144
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$SPLASH: splash10-069s-0910000000-32687dd0ca1bffd6cba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0906 C6H11N2+ 1 111.0917 -9.98
113.1061 C6H13N2+ 1 113.1073 -11.26
115.0519 C9H7+ 1 115.0542 -20.23
117.058 C8H7N+ 1 117.0573 5.67
118.0641 C8H8N+ 1 118.0651 -8.71
119.0496 C8H7O+ 2 119.0491 3.8
120.043 C7H6NO+ 1 120.0444 -11.29
123.054 C6H7N2O+ 1 123.0553 -10.68
124.0583 C5[13]CH7N2O+ 1 124.0592 -6.98
125.0692 C6H9N2O+ 1 125.0709 -13.55
128.0487 C9H6N+ 1 128.0495 -5.85
129.0546 C9H7N+ 1 129.0573 -20.66
130.0636 C9H8N+ 1 130.0651 -11.76
132.043 C8H6NO+ 1 132.0444 -10.27
132.0792 C9H10N+ 1 132.0808 -11.69
133.0475 C7[13]CH6NO+ 1 133.0483 -6.11
133.0755 C8H9N2+ 1 133.076 -4.29
134.0586 C8H8NO+ 1 134.06 -11.1
137.0691 C7H9N2O+ 1 137.0709 -13.77
139.0858 C7H11N2O+ 1 139.0866 -5.95
142.0663 C10H8N+ 1 142.0651 8.52
144.0669 C9H8N2+ 1 144.0682 -8.99
144.0789 C10H10N+ 1 144.0808 -12.86
145.0741 C9H9N2+ 1 145.076 -13.48
145.0868 C10H11N+ 1 145.0886 -12.34
146.0581 C9H8NO+ 1 146.06 -13.38
147.061 C8[13]CH8NO+ 1 147.0639 -20.19
147.0896 C9H11N2+ 1 147.0917 -13.96
149.1058 C9H13N2+ 1 149.1073 -9.94
150.1087 C8[13]CH13N2+ 1 150.1112 -17.01
155.0692 C11H9N+ 1 155.073 -24.29
157.0513 C10H7NO+ 1 157.0522 -5.73
157.0736 C10H9N2+ 1 157.076 -15.2
158.0576 C10H8NO+ 1 158.06 -15.17
158.0812 C10H10N2+ 1 158.0838 -16.53
159.0902 C10H11N2+ 1 159.0917 -9.11
160.0739 C10H10NO+ 1 160.0757 -11.4
160.093 C9[13]CH11N2+ 1 160.0956 -16.05
161.0702 C9H9N2O+ 1 161.0709 -4.88
171.0546 C10H7N2O+ 1 171.0553 -4.05
171.0927 C11H11N2+ 1 171.0917 6.13
172.0605 C10H8N2O+ 1 172.0631 -15.1
173.0681 C10H9N2O+ 1 173.0709 -16.62
173.1071 C11H13N2+ 1 173.1073 -1.39
174.0748 C10H10N2O+ 1 174.0788 -22.8
174.1009 C10H12N3+ 2 174.1026 -9.78
175.0849 C10H11N2O+ 1 175.0866 -9.63
177.1006 C10H13N2O+ 1 177.1022 -9.48
178.1046 C9[13]CH13N2O+ 1 178.1061 -8.6
185.0689 C11H9N2O+ 1 185.0709 -10.89
186.0749 C10[13]CH9N2O+ 1 186.0748 0.09
187.085 C11H11N2O+ 1 187.0866 -8.24
188.0937 C11H12N2O+ 1 188.0944 -3.6
188.117 C11H14N3+ 2 188.1182 -6.56
198.1002 C12H12N3+ 1 198.1026 -11.74
199.0852 C12H11N2O+ 1 199.0866 -6.74
200.0923 C12H12N2O+ 1 200.0944 -10.56
201.099 C12H13N2O+ 1 201.1022 -16.18
202.0961 C11H12N3O+ 1 202.0975 -6.83
203.0993 C10[13]CH12N3O+ 1 203.1014 -10.06
214.1333 C13H16N3+ 1 214.1339 -2.68
216.1114 C12H14N3O+ 1 216.1131 -8.08
217.1184 C12H15N3O+ 1 217.121 -11.63
218.1196 C11[13]CH15N3O+ 1 218.1249 -24.23
230.1279 C13H16N3O+ 1 230.1288 -3.73
231.1311 C13H17N3O+ 1 231.1366 -23.88
232.1435 C13H18N3O+ 1 232.1444 -3.97
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
111.0906 2736 175
113.1061 1344 86
115.0519 336 21
117.058 500 32
118.0641 7984 513
119.0496 308 19
120.043 320 20
123.054 3912 251
124.0583 508 32
125.0692 328 21
128.0487 2716 174
129.0546 640 41
130.0636 2856 183
132.043 9904 637
132.0792 3904 251
133.0475 996 64
133.0755 3588 230
134.0586 3104 199
137.0691 400 25
139.0858 512 32
142.0663 588 37
144.0669 484 31
144.0789 992 63
145.0741 320 20
145.0868 540 34
146.0581 4308 277
147.061 592 38
147.0896 1648 105
149.1058 7572 487
150.1087 1188 76
155.0692 728 46
157.0513 1056 67
157.0736 420 27
158.0576 580 37
158.0812 680 43
159.0902 15532 999
160.0739 396 25
160.093 2064 132
161.0702 1064 68
171.0546 656 42
171.0927 336 21
172.0605 900 57
173.0681 1744 112
173.1071 576 37
174.0748 356 22
174.1009 364 23
175.0849 1924 123
177.1006 8916 573
178.1046 944 60
185.0689 4136 266
186.0749 764 49
187.085 1368 87
188.0937 1484 95
188.117 352 22
198.1002 344 22
199.0852 2648 170
200.0923 636 40
201.099 1024 65
202.0961 5052 324
203.0993 904 58
214.1333 300 19
216.1114 8752 562
217.1184 3104 199
218.1196 304 19
230.1279 2048 131
231.1311 560 36
232.1435 372 23
//
