ACCESSION: MSBNK-Athens_Univ-AU265204
RECORD_TITLE: Phenazone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.713 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$FOCUSED_ION: BASE_PEAK 189.1018
MS$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$SPLASH: splash10-001j-0900000000-9bbb418f5a2fd4b07ca4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.68
  116.0573 C8[13]CH7+ 1 116.0581 -7.43
  117.0567 C8H7N+ 1 117.0573 -5.31
  117.0676 C9H9+ 1 117.0699 -19.1
  118.0638 C8H8N+ 1 118.0651 -11.3
  119.0711 C8H9N+ 1 119.073 -15.37
  120.0798 C8H10N+ 1 120.0808 -7.95
  121.0759 C7H9N2+ 1 121.076 -1.07
  121.0833 C7[13]CH10N+ 1 121.0847 -11.45
  127.0532 C10H7+ 1 127.0542 -8.03
  128.0484 C9H6N+ 1 128.0495 -8.76
  129.0561 C9H7N+ 1 129.0573 -9.34
  130.064 C9H8N+ 1 130.0651 -8.87
  131.0595 C8H7N2+ 1 131.0604 -7.03
  132.0428 C8H6NO+ 1 132.0444 -11.99
  132.0667 C8H8N2+ 1 132.0682 -11.01
  132.0777 C9H10N+ 1 132.0808 -23.66
  133.0503 C8H7NO+ 1 133.0522 -14.57
  133.0732 C8H9N2+ 1 133.076 -21.58
  134.0457 C7H6N2O+ 1 134.0475 -13
  134.0955 C9H12N+ 1 134.0964 -6.64
  135.0524 C6[13]CH6N2O+ 1 135.0514 7.68
  142.0633 C10H8N+ 1 142.0651 -12.68
  143.0713 C10H9N+ 1 143.073 -11.86
  144.0795 C10H10N+ 1 144.0808 -8.65
  145.0747 C9H9N2+ 1 145.076 -9.25
  146.0585 C9H8NO+ 1 146.06 -10.3
  146.0822 C9H10N2+ 1 146.0838 -11.6
  147.09 C9H11N2+ 1 147.0917 -11.09
  148.0738 C9H10NO+ 1 148.0757 -12.92
  148.0935 C8[13]CH11N2+ 1 148.0956 -13.93
  149.0684 C8H9N2O+ 1 149.0709 -16.96
  155.0587 C10H7N2+ 1 155.0604 -10.65
  156.0424 C10H6NO+ 1 156.0444 -12.9
  156.0653 C10H8N2+ 1 156.0682 -18.9
  157.0514 C10H7NO+ 1 157.0522 -5.02
  158.0448 C9H6N2O+ 1 158.0475 -16.89
  158.0576 C10H8NO+ 1 158.06 -15.21
  159.0538 C9H7N2O+ 1 159.0553 -9.32
  159.091 C10H11N2+ 1 159.0917 -3.99
  160.0573 C8[13]CH7N2O+ 1 160.0592 -11.62
  160.0981 C10H12N2+ 1 160.0995 -8.96
  161.106 C10H13N2+ 1 161.1073 -8.36
  171.0904 C11H11N2+ 1 171.0917 -7.53
  172.0751 C11H10NO+ 1 172.0757 -3.55
  172.0969 C11H12N2+ 1 172.0995 -15.09
  173.0693 C10H9N2O+ 1 173.0709 -9.35
  174.0768 C10H10N2O+ 1 174.0788 -11.53
  175.0795 C9[13]CH10N2O+ 1 175.0827 -18.15
  189.1005 C11H13N2O+ 1 189.1022 -9.11
  190.1042 C10[13]CH13N2O+ 1 190.1061 -10.46
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  115.0537 11216 272
  116.0573 1120 27
  117.0567 8388 204
  117.0676 3796 92
  118.0638 8580 208
  119.0711 1308 31
  120.0798 4128 100
  121.0759 332 8
  121.0833 484 11
  127.0532 428 10
  128.0484 5072 123
  129.0561 8756 212
  130.064 41072 999
  131.0595 32672 794
  132.0428 2336 56
  132.0667 15472 376
  132.0777 4928 119
  133.0503 4436 107
  133.0732 2372 57
  134.0457 2456 59
  134.0955 1456 35
  135.0524 332 8
  142.0633 644 15
  143.0713 4436 107
  144.0795 11300 274
  145.0747 23336 567
  146.0585 2316 56
  146.0822 8828 214
  147.09 16880 410
  148.0738 464 11
  148.0935 1480 35
  149.0684 1556 37
  155.0587 1500 36
  156.0424 924 22
  156.0653 420 10
  157.0514 2492 60
  158.0448 628 15
  158.0576 1068 25
  159.0538 2028 49
  159.091 1960 47
  160.0573 320 7
  160.0981 588 14
  161.106 1376 33
  171.0904 548 13
  172.0751 848 20
  172.0969 352 8
  173.0693 3744 91
  174.0768 5696 138
  175.0795 512 12
  189.1005 4280 104
  190.1042 808 19
//