ACCESSION: MSBNK-Athens_Univ-AU277605
RECORD_TITLE: Dimethylaminophenazone; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.888 min
AC$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 232.1446
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$SPLASH: splash10-00si-0900000000-f3cf5179901d2d1d23f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0915 C6H11N2+ 1 111.0917 -1.93
115.0535 C9H7+ 1 115.0542 -6.05
117.0569 C8H7N+ 1 117.0573 -3.15
118.0517 C7H6N2+ 1 118.0525 -7.08
118.0631 C8H8N+ 1 118.0651 -17.5
123.054 C6H7N2O+ 1 123.0553 -10.6
128.0492 C9H6N+ 1 128.0495 -2.16
129.0542 C9H7N+ 1 129.0573 -24.1
130.0641 C9H8N+ 1 130.0651 -7.97
131.0701 C9H9N+ 1 131.073 -21.86
132.0424 C8H6NO+ 1 132.0444 -15.16
132.0655 C8H8N2+ 1 132.0682 -20.2
132.0795 C9H10N+ 1 132.0808 -9.4
133.0779 C8H9N2+ 1 133.076 14.41
134.06 C8H8NO+ 1 134.06 -0.09
142.0687 C10H8N+ 1 142.0651 24.93
143.0579 C9H7N2+ 1 143.0604 -16.99
144.0447 C9H6NO+ 1 144.0444 2.07
144.0796 C10H10N+ 1 144.0808 -8.11
145.0768 C9H9N2+ 1 145.076 5.49
146.0596 C9H8NO+ 1 146.06 -3.27
147.0886 C9H11N2+ 1 147.0917 -20.91
155.0593 C10H7N2+ 1 155.0604 -6.95
156.0678 C10H8N2+ 1 156.0682 -2.45
157.0747 C10H9N2+ 1 157.076 -8.64
158.0803 C10H10N2+ 1 158.0838 -22.51
159.0907 C10H11N2+ 1 159.0917 -6.23
161.0683 C9H9N2O+ 1 161.0709 -16.31
171.0528 C10H7N2O+ 1 171.0553 -14.37
171.0916 C11H11N2+ 1 171.0917 -0.59
185.0695 C11H9N2O+ 1 185.0709 -7.73
187.0725 C10H9N3O+ 1 187.074 -7.85
199.0849 C12H11N2O+ 1 199.0866 -8.52
200.0867 C11H10N3O+ 1 200.0818 24.3
216.1128 C12H14N3O+ 1 216.1131 -1.74
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
111.0915 476 168
115.0535 324 114
117.0569 952 336
118.0517 564 199
118.0631 1476 522
123.054 2824 999
128.0492 1220 431
129.0542 712 251
130.0641 1936 684
131.0701 560 198
132.0424 1392 492
132.0655 384 135
132.0795 1508 533
133.0779 460 162
134.06 384 135
142.0687 428 151
143.0579 372 131
144.0447 340 120
144.0796 640 226
145.0768 388 137
146.0596 732 258
147.0886 616 217
155.0593 488 172
156.0678 408 144
157.0747 548 193
158.0803 332 117
159.0907 464 164
161.0683 316 111
171.0528 552 195
171.0916 332 117
185.0695 444 157
187.0725 516 182
199.0849 920 325
200.0867 428 151
216.1128 444 157
//
