ACCESSION: MSBNK-Athens_Univ-AU265206
RECORD_TITLE: Phenazone; LC-ESI-QTOF; MS2; CE: Ramp 17.6-26.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.6-26.4 eV
AC$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 4.717 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$FOCUSED_ION: BASE_PEAK 189.1023
MS$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$SPLASH: splash10-000i-1900000000-69d66d4c63219ffa592e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -5.35
  58.0648 C3H8N+ 1 58.0651 -5.35
  65.0381 C5H5+ 1 65.0386 -7.2
  68.0489 C4H6N+ 1 68.0495 -8.8
  69.0571 C4H7N+ 1 69.0573 -3.35
  70.0646 C4H8N+ 1 70.0651 -7.78
  77.0384 C6H5+ 1 77.0386 -2.26
  81.0444 C4H5N2+ 1 81.0447 -4.31
  91.0548 C7H7+ 1 91.0542 6.27
  92.0496 C6H6N+ 1 92.0495 1.09
  95.0495 C6H7O+ 1 95.0491 4.29
  95.0609 C5H7N2+ 1 95.0604 5.52
  96.0449 C5H6NO+ 1 96.0444 5.46
  96.0687 C5H8N2+ 1 96.0682 5.32
  98.0607 C5H8NO+ 1 98.06 7.09
  103.0552 C8H7+ 1 103.0542 9.67
  104.0504 C7H6N+ 1 104.0495 8.96
  105.0453 C6H5N2+ 1 105.0447 5.03
  106.0664 C7H8N+ 1 106.0651 11.67
  115.0546 C9H7+ 1 115.0542 3.6
  117.0575 C8H7N+ 1 117.0573 1.59
  117.0703 C9H9+ 1 117.0699 3.78
  118.0658 C8H8N+ 1 118.0651 5.61
  120.081 C8H10N+ 1 120.0808 2.2
  130.0649 C9H8N+ 1 130.0651 -1.83
  131.06 C8H7N2+ 1 131.0604 -2.87
  131.0728 C9H9N+ 1 131.073 -0.97
  132.0675 C8H8N2+ 1 132.0682 -4.92
  132.0805 C9H10N+ 1 132.0808 -2.13
  133.0517 C8H7NO+ 1 133.0522 -4.01
  133.0758 C8H9N2+ 1 133.076 -1.4
  134.0965 C9H12N+ 1 134.0964 0.9
  144.0803 C10H10N+ 1 144.0808 -2.99
  145.0644 C10H9O+ 1 145.0648 -2.93
  145.0741 C9H9N2+ 1 145.076 -13.27
  146.0835 C9H10N2+ 1 146.0838 -2.3
  147.0911 C9H11N2+ 1 147.0917 -3.6
  148.075 C9H10NO+ 1 148.0757 -4.35
  148.0944 C8[13]CH11N2+ 1 148.0956 -8.09
  149.0705 C8H9N2O+ 1 149.0709 -3.18
  157.0516 C10H7NO+ 1 157.0522 -3.98
  161.1069 C10H13N2+ 1 161.1073 -2.92
  162.1103 C9[13]CH13N2+ 1 162.1112 -5.6
  172.0753 C11H10NO+ 1 172.0757 -2.13
  174.0782 C10H10N2O+ 1 174.0788 -3.15
  189.1023 C11H13N2O+ 1 189.1022 0.2
  190.1053 C10[13]CH13N2O+ 1 190.1061 -4.63
  191.108 C9[13]C2H13N2O+ 1 191.1095 -7.92
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.0492 86588 107
  58.0648 87480 109
  65.0381 11708 14
  68.0489 4292 5
  69.0571 4600 5
  70.0646 5712 7
  77.0384 6296 7
  81.0444 6084 7
  91.0548 18904 23
  92.0496 4728 5
  95.0495 9948 12
  95.0609 6892 8
  96.0449 7088 8
  96.0687 34388 42
  98.0607 13460 16
  103.0552 4672 5
  104.0504 61924 77
  105.0453 6180 7
  106.0664 40456 50
  115.0546 4776 5
  117.0575 7264 9
  117.0703 14136 17
  118.0658 23104 28
  120.081 21136 26
  130.0649 40680 50
  131.06 7404 9
  131.0728 41712 52
  132.0675 6408 7
  132.0805 19196 23
  133.0517 6212 7
  133.0758 5744 7
  134.0965 4184 5
  144.0803 37664 46
  145.0644 15784 19
  145.0741 10072 12
  146.0835 38784 48
  147.0911 75740 94
  148.075 4208 5
  148.0944 5244 6
  149.0705 5116 6
  157.0516 5412 6
  161.1069 45388 56
  162.1103 4088 5
  172.0753 10224 12
  174.0782 43040 53
  189.1023 801180 999
  190.1053 95360 118
  191.108 5276 6
//