ACCESSION: MSBNK-Athens_Univ-AU265205
RECORD_TITLE: Phenazone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.710 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$FOCUSED_ION: BASE_PEAK 264.196
MS$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$SPLASH: splash10-001i-0900000000-80f3b1dcd7cf217a7a3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.054 C9H7+ 1 115.0542 -1.8
  117.0564 C8H7N+ 1 117.0573 -7.66
  118.0638 C8H8N+ 1 118.0651 -10.93
  119.0613 C7H7N2+ 1 119.0604 7.4
  120.0792 C8H10N+ 1 120.0808 -13.17
  127.0539 C10H7+ 1 127.0542 -2.18
  128.0483 C9H6N+ 1 128.0495 -9.01
  129.0558 C9H7N+ 1 129.0573 -11.48
  130.064 C9H8N+ 1 130.0651 -8.64
  131.0593 C8H7N2+ 1 131.0604 -8.15
  132.0433 C8H6NO+ 1 132.0444 -8.44
  132.0663 C8H8N2+ 1 132.0682 -14.72
  133.0516 C8H7NO+ 1 133.0522 -4.48
  133.0707 C7[13]CH8N2+ 1 133.0721 -10.47
  134.0457 C7H6N2O+ 1 134.0475 -13.27
  142.0644 C10H8N+ 1 142.0651 -5.37
  143.0718 C10H9N+ 1 143.073 -7.89
  144.0792 C10H10N+ 1 144.0808 -10.96
  145.0748 C9H9N2+ 1 145.076 -8.69
  146.059 C9H8NO+ 1 146.06 -7.06
  146.0816 C9H10N2+ 1 146.0838 -15.45
  147.065 C8[13]CH8NO+ 1 147.0639 7.08
  147.0907 C9H11N2+ 1 147.0917 -6.96
  155.0585 C10H7N2+ 1 155.0604 -11.77
  156.0426 C10H6NO+ 1 156.0444 -11.72
  158.0466 C9H6N2O+ 1 158.0475 -5.72
  159.0899 C10H11N2+ 1 159.0917 -11.28
  173.0705 C10H9N2O+ 1 173.0709 -2.49
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.054 5588 273
  117.0564 4756 232
  118.0638 3284 160
  119.0613 412 20
  120.0792 492 24
  127.0539 400 19
  128.0483 5268 257
  129.0558 3088 151
  130.064 20388 997
  131.0593 20420 999
  132.0433 1352 66
  132.0663 7304 357
  133.0516 944 46
  133.0707 700 34
  134.0457 524 25
  142.0644 356 17
  143.0718 1976 96
  144.0792 3756 183
  145.0748 9740 476
  146.059 1652 80
  146.0816 2288 111
  147.065 308 15
  147.0907 2344 114
  155.0585 1224 59
  156.0426 352 17
  158.0466 664 32
  159.0899 876 42
  173.0705 700 34
//