ACCESSION: MSBNK-Athens_Univ-AU277606
RECORD_TITLE: Dimethylaminophenazone; LC-ESI-QTOF; MS2; CE: Ramp 19.2-28.7 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: 231.13716216
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.2-28.7 eV
AC$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 4.908 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$SPLASH: splash10-06xt-9300000000-3edd7b4e9cf2bbe03976
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0489 C3H6N+ 1 56.0495 -10.5
  57.0525 C2[13]CH6N+ 1 57.0534 -14.58
  58.0646 C3H8N+ 1 58.0651 -9.4
  59.0676 C2[13]CH8N+ 1 59.069 -24.18
  68.0488 C4H6N+ 1 68.0495 -9.37
  70.0646 C4H8N+ 1 70.0651 -8.02
  71.0686 C3[13]CH8N+ 1 71.069 -5.87
  72.0803 C4H10N+ 1 72.0808 -6.59
  73.0837 C3[13]CH10N+ 1 73.0847 -12.84
  80.049 C5H6N+ 1 80.0495 -6.5
  82.0648 C5H8N+ 1 82.0651 -4.22
  83.06 C4H7N2+ 1 83.0604 -4.6
  84.0441 C4H6NO+ 1 84.0444 -3.91
  84.0679 C4H8N2+ 1 84.0682 -3.05
  84.0805 C5H10N+ 1 84.0808 -3.65
  85.0856 C4[13]CH10N+ 1 85.0847 10.51
  87.0915 C4H11N2+ 1 87.0917 -2.52
  96.0687 C5H8N2+ 1 96.0682 4.83
  97.0766 C5H9N2+ 1 97.076 5.72
  98.0844 C5H10N2+ 1 98.0838 5.71
  99.0917 C5H11N2+ 1 99.0917 0.1
  100.0957 C4[13]CH11N2+ 1 100.0956 0.99
  106.0662 C7H8N+ 1 106.0651 9.75
  107.0697 C6[13]CH8N+ 1 107.069 5.84
  111.0934 C6H11N2+ 1 111.0917 15.8
  112.0962 C5[13]CH11N2+ 1 112.0956 5.44
  113.1093 C6H13N2+ 1 113.1073 17.4
  114.1117 C5[13]CH13N2+ 1 114.1112 4.16
  118.065 C8H8N+ 1 118.0651 -1.41
  119.0683 C7[13]CH8N+ 1 119.069 -6.06
  132.0437 C8H6NO+ 1 132.0444 -5.56
  132.0797 C9H10N+ 1 132.0808 -7.96
  133.0753 C8H9N2+ 1 133.076 -5.41
  134.0594 C8H8NO+ 1 134.06 -4.42
  139.0858 C7H11N2O+ 1 139.0866 -5.91
  146.0592 C9H8NO+ 1 146.06 -6.06
  149.1063 C9H13N2+ 1 149.1073 -6.66
  150.1103 C8[13]CH13N2+ 1 150.1112 -5.87
  158.0579 C10H8NO+ 1 158.06 -13.46
  159.0904 C10H11N2+ 1 159.0917 -8.25
  160.0937 C9[13]CH11N2+ 1 160.0956 -11.93
  175.0851 C10H11N2O+ 1 175.0866 -8.33
  177.1012 C10H13N2O+ 1 177.1022 -5.81
  178.1042 C9[13]CH13N2O+ 1 178.1061 -11.02
  185.0705 C11H9N2O+ 1 185.0709 -2.28
  187.0855 C11H11N2O+ 1 187.0866 -5.82
  188.0919 C11H12N2O+ 1 188.0944 -13.37
  189.0981 C10[13]CH12N2O+ 1 189.0983 -1.1
  201.1008 C12H13N2O+ 1 201.1022 -7.23
  202.0969 C11H12N3O+ 1 202.0975 -2.99
  204.1479 C12H18N3+ 1 204.1495 -7.8
  214.1325 C13H16N3+ 1 214.1339 -6.26
  216.1127 C12H14N3O+ 1 216.1131 -2.17
  217.1193 C12H15N3O+ 1 217.121 -7.89
  230.1281 C13H16N3O+ 1 230.1288 -2.99
  231.1335 C13H17N3O+ 1 231.1366 -13.42
  232.1438 C13H18N3O+ 1 232.1444 -2.67
  233.1465 C12[13]CH18N3O+ 1 233.1483 -7.94
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  56.0489 243548 840
  57.0525 5256 18
  58.0646 258724 892
  59.0676 8348 28
  68.0488 5148 17
  70.0646 217868 751
  71.0686 6548 22
  72.0803 204752 706
  73.0837 7868 27
  80.049 1612 5
  82.0648 30100 103
  83.06 4928 16
  84.0441 5272 18
  84.0679 6656 22
  84.0805 41860 144
  85.0856 2384 8
  87.0915 11256 38
  96.0687 2676 9
  97.0766 208160 717
  98.0844 289648 999
  99.0917 52796 182
  100.0957 2584 8
  106.0662 23012 79
  107.0697 1612 5
  111.0934 157012 541
  112.0962 9980 34
  113.1093 280652 967
  114.1117 13180 45
  118.065 16572 57
  119.0683 1692 5
  132.0437 9364 32
  132.0797 1780 6
  133.0753 4372 15
  134.0594 1612 5
  139.0858 4512 15
  146.0592 6020 20
  149.1063 15308 52
  150.1103 1756 6
  158.0579 1672 5
  159.0904 34560 119
  160.0937 3792 13
  175.0851 5112 17
  177.1012 32716 112
  178.1042 3728 12
  185.0705 1864 6
  187.0855 15284 52
  188.0919 8688 29
  189.0981 1476 5
  201.1008 2512 8
  202.0969 4004 13
  204.1479 1720 5
  214.1325 1784 6
  216.1127 9988 34
  217.1193 10280 35
  230.1281 4808 16
  231.1335 1744 6
  232.1438 75424 260
  233.1465 8796 30
//