ACCESSION: MSBNK-UFZ-UF406803
RECORD_TITLE: Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4068

CH$NAME: Phenazone / antipyrine
CH$NAME: 1,5-Dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0950
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.961 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-000i-0900000000-4fe0a2e33ea5e0c5c876
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.28
  96.0448 C5H6NO+ 1 96.0444 3.8
  96.0684 C5H8N2+ 1 96.0682 2.38
  104.0496 C7H6N+ 1 104.0495 1.03
  105.0702 C8H9+ 1 105.0699 2.85
  106.0652 C7H8N+ 1 106.0651 0.45
  111.0554 C5H7N2O+ 1 111.0553 0.61
  117.0577 C8H7N+ 1 117.0573 3.66
  117.0701 C9H9+ 1 117.0699 2
  118.0653 C8H8N+ 1 118.0651 1.73
  120.081 C8H10N+ 1 120.0808 1.46
  129.0704 C10H9+ 1 129.0699 3.82
  130.0653 C9H8N+ 1 130.0651 1.44
  131.0731 C9H9N+ 1 131.073 0.94
  132.0809 C9H10N+ 1 132.0808 1.26
  133.0078 C11H+ 1 133.0073 3.94
  133.0525 C8H7NO+ 1 133.0522 1.98
  133.0762 C8H9N2+ 1 133.076 1.36
  134.0965 C9H12N+ 1 134.0964 0.73
  135.0554 C7H7N2O+ 1 135.0553 0.79
  144.081 C10H10N+ 1 144.0808 1.39
  145.0649 C10H9O+ 1 145.0648 0.86
  145.0888 C10H11N+ 1 145.0886 1.66
  146.084 C9H10N2+ 1 146.0838 1.22
  146.0966 C10H12N+ 1 146.0964 1.41
  147.0919 C9H11N2+ 1 147.0917 1.28
  148.0759 C9H10NO+ 1 148.0757 1.59
  149.071 C8H9N2O+ 1 149.0709 0.54
  158.0602 C10H8NO+ 1 158.06 0.7
  159.0914 C10H11N2+ 1 159.0917 -1.59
  160.0996 C10H12N2+ 1 160.0995 0.87
  161.1075 C10H13N2+ 1 161.1073 1.3
  162.0918 C10H12NO+ 1 162.0913 2.61
  172.076 C11H10NO+ 1 172.0757 1.56
  174.0791 C10H10N2O+ 1 174.0788 1.76
  189.1024 C11H13N2O+ 1 189.1022 0.64
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.0651 6556.9 1
  96.0448 6335.9 1
  96.0684 9493.6 2
  104.0496 20669.7 4
  105.0702 5156.2 1
  106.0652 5342 1
  111.0554 11150.1 2
  117.0577 8524.2 1
  117.0701 10645.4 2
  118.0653 65346.3 14
  120.081 67135.3 15
  129.0704 5985.1 1
  130.0653 106279 24
  131.0731 308228.3 70
  132.0809 67005.7 15
  133.0078 60345.9 13
  133.0525 4662.7 1
  133.0762 36409.3 8
  134.0965 7408.2 1
  135.0554 14845.4 3
  144.081 230150 52
  145.0649 25311.1 5
  145.0888 6831.8 1
  146.084 180137.5 40
  146.0966 153489.4 34
  147.0919 170638.6 38
  148.0759 43333.6 9
  149.071 5446.7 1
  158.0602 17434.8 3
  159.0914 5038.8 1
  160.0996 5847.6 1
  161.1075 259837.6 59
  162.0918 11345.2 2
  172.076 112218.2 25
  174.0791 98244 22
  189.1024 4397911.5 999
//