ACCESSION: MSBNK-Athens_Univ-AU277604
RECORD_TITLE: Dimethylaminophenazone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.913 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$FOCUSED_ION: BASE_PEAK 232.1445
MS$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$SPLASH: splash10-001i-0900000000-9eb6f921227f11dc8cf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.09 C6H11N2+ 1 111.0917 -14.96
  115.0531 C9H7+ 1 115.0542 -9.58
  117.057 C8H7N+ 1 117.0573 -2.64
  118.0643 C8H8N+ 1 118.0651 -7.01
  123.0542 C6H7N2O+ 1 123.0553 -9.22
  128.0494 C9H6N+ 1 128.0495 -0.8
  129.0551 C9H7N+ 1 129.0573 -16.97
  130.0636 C9H8N+ 1 130.0651 -12.09
  131.0602 C8H7N2+ 1 131.0604 -1.1
  131.0705 C9H9N+ 1 131.073 -18.48
  132.0436 C8H6NO+ 1 132.0444 -5.77
  132.0792 C9H10N+ 1 132.0808 -11.87
  133.0762 C8H9N2+ 1 133.076 1.27
  134.0593 C8H8NO+ 1 134.06 -5.73
  143.0701 C10H9N+ 1 143.073 -19.84
  144.0654 C9H8N2+ 1 144.0682 -19.15
  144.081 C10H10N+ 1 144.0808 1.29
  145.0742 C9H9N2+ 1 145.076 -12.61
  146.0594 C9H8NO+ 1 146.06 -4.21
  147.0551 C8H7N2O+ 1 147.0553 -1.08
  147.09 C9H11N2+ 1 147.0917 -11.26
  149.1073 C9H13N2+ 1 149.1073 -0.41
  156.0437 C10H6NO+ 1 156.0444 -4.12
  157.0519 C10H7NO+ 1 157.0522 -1.8
  157.0742 C10H9N2+ 1 157.076 -11.79
  158.0582 C10H8NO+ 1 158.06 -11.59
  158.0811 C10H10N2+ 1 158.0838 -17.52
  159.0905 C10H11N2+ 1 159.0917 -7.68
  171.055 C10H7N2O+ 1 171.0553 -1.77
  172.0613 C10H8N2O+ 1 172.0631 -10.58
  173.0726 C10H9N2O+ 1 173.0709 9.72
  175.0849 C10H11N2O+ 1 175.0866 -9.93
  185.0695 C11H9N2O+ 1 185.0709 -7.99
  187.0736 C10H9N3O+ 1 187.074 -2.16
  199.0856 C12H11N2O+ 1 199.0866 -4.94
  202.0961 C11H12N3O+ 1 202.0975 -6.94
  216.113 C12H14N3O+ 1 216.1131 -0.42
  217.1158 C11[13]CH14N3O+ 1 217.117 -5.9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  111.09 816 166
  115.0531 340 69
  117.057 1064 217
  118.0643 2988 610
  123.0542 3268 667
  128.0494 1608 328
  129.0551 648 132
  130.0636 2432 497
  131.0602 380 77
  131.0705 820 167
  132.0436 4888 999
  132.0792 3132 640
  133.0762 1540 314
  134.0593 580 118
  143.0701 300 61
  144.0654 576 117
  144.081 612 125
  145.0742 356 72
  146.0594 1088 222
  147.0551 440 89
  147.09 904 184
  149.1073 1180 241
  156.0437 336 68
  157.0519 456 93
  157.0742 504 103
  158.0582 320 65
  158.0811 664 135
  159.0905 3216 657
  171.055 780 159
  172.0613 508 103
  173.0726 464 94
  175.0849 492 100
  185.0695 1860 380
  187.0736 468 95
  199.0856 2788 569
  202.0961 456 93
  216.113 1904 389
  217.1158 300 61
//