ACCESSION: MSBNK-Athens_Univ-AU265203
RECORD_TITLE: Phenazone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2652

CH$NAME: Phenazone
CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0949630
CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
CH$LINK: COMPTOX DTXSID6021117

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 4.712 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$FOCUSED_ION: BASE_PEAK 264.1963
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
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$SPLASH: splash10-0012-0900000000-64560d83cc1df443856d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 1 115.0542 -7.48
  116.059 C8[13]CH7+ 1 116.0581 7.23
  117.0565 C8H7N+ 1 117.0573 -6.57
  117.0688 C9H9+ 1 117.0699 -9.11
  118.0645 C8H8N+ 1 118.0651 -5
  119.0698 C7[13]CH8N+ 1 119.069 6.39
  120.08 C8H10N+ 1 120.0808 -6.38
  121.0824 C7[13]CH10N+ 1 121.0847 -18.57
  128.0488 C9H6N+ 1 128.0495 -5.11
  129.0561 C9H7N+ 1 129.0573 -9.46
  130.0642 C9H8N+ 1 130.0651 -6.89
  131.0598 C8H7N2+ 1 131.0604 -4.37
  131.0715 C9H9N+ 1 131.073 -11.12
  132.0435 C8H6NO+ 1 132.0444 -6.79
  132.0672 C8H8N2+ 1 132.0682 -7.42
  132.0788 C9H10N+ 1 132.0808 -15.31
  133.0511 C8H7NO+ 1 133.0522 -8.06
  133.0751 C8H9N2+ 1 133.076 -7.08
  134.0466 C7H6N2O+ 1 134.0475 -6.74
  134.0767 C7[13]CH9N2+ 1 134.0799 -23.96
  134.0953 C9H12N+ 1 134.0964 -8.06
  135.0545 C7H7N2O+ 1 135.0553 -6.19
  142.0631 C10H8N+ 1 142.0651 -14.47
  143.0713 C10H9N+ 1 143.073 -11.8
  144.0799 C10H10N+ 1 144.0808 -6.16
  145.0749 C9H9N2+ 1 145.076 -7.8
  146.0825 C9H10N2+ 1 146.0838 -9.4
  147.0906 C9H11N2+ 1 147.0917 -7.48
  148.0739 C9H10NO+ 1 148.0757 -12.02
  148.0938 C8[13]CH11N2+ 1 148.0956 -11.96
  149.0697 C8H9N2O+ 1 149.0709 -8.35
  155.0595 C10H7N2+ 1 155.0604 -5.94
  156.0426 C10H6NO+ 1 156.0444 -11.23
  156.0681 C10H8N2+ 1 156.0682 -0.47
  157.0511 C10H7NO+ 1 157.0522 -6.79
  158.0579 C10H8NO+ 1 158.06 -13.66
  159.054 C9H7N2O+ 1 159.0553 -7.81
  159.0904 C10H11N2+ 1 159.0917 -7.88
  160.0565 C8[13]CH7N2O+ 1 160.0592 -16.88
  160.0974 C10H12N2+ 1 160.0995 -13.15
  161.1061 C10H13N2+ 1 161.1073 -7.63
  162.0902 C10H12NO+ 1 162.0913 -6.73
  162.109 C9[13]CH13N2+ 1 162.1112 -13.49
  171.0904 C11H11N2+ 1 171.0917 -7.59
  172.0742 C11H10NO+ 1 172.0757 -8.38
  173.0701 C10H9N2O+ 1 173.0709 -5.02
  174.0778 C10H10N2O+ 1 174.0788 -5.57
  175.0808 C9[13]CH10N2O+ 1 175.0827 -10.44
  189.1015 C11H13N2O+ 1 189.1022 -4.11
  190.1044 C10[13]CH13N2O+ 1 190.1061 -9.26
  191.1074 C9[13]C2H13N2O+ 1 191.1095 -11.2
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  115.0534 13104 94
  116.059 2196 15
  117.0565 11500 82
  117.0688 11104 80
  118.0645 17636 127
  119.0698 2208 15
  120.08 15980 115
  121.0824 1732 12
  128.0488 4388 31
  129.0561 9236 66
  130.0642 62320 448
  131.0598 29432 212
  131.0715 41784 301
  132.0435 2940 21
  132.0672 20184 145
  132.0788 19816 142
  133.0511 10800 77
  133.0751 5408 38
  134.0466 2960 21
  134.0767 728 5
  134.0953 5716 41
  135.0545 1436 10
  142.0631 932 6
  143.0713 7120 51
  144.0799 41724 300
  145.0749 27064 194
  146.0825 46200 332
  147.0906 81416 586
  148.0739 2320 16
  148.0938 8336 60
  149.0697 6224 44
  155.0595 2576 18
  156.0426 1416 10
  156.0681 1332 9
  157.0511 9656 69
  158.0579 4136 29
  159.054 5220 37
  159.0904 5128 36
  160.0565 800 5
  160.0974 3280 23
  161.1061 18712 134
  162.0902 860 6
  162.109 2156 15
  171.0904 1168 8
  172.0742 7660 55
  173.0701 8048 57
  174.0778 38796 279
  175.0808 3872 27
  189.1015 138660 999
  190.1044 18332 132
  191.1074 1164 8
//