ACCESSION: MSBNK-UFZ-UF406801
RECORD_TITLE: Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 55; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-ae7f87ba95e0fc52493e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0653 C4H8N+ 1 70.0651 2
  77.0387 C6H5+ 1 77.0386 1.6
  81.0449 C4H5N2+ 1 81.0447 2.48
  91.0544 C7H7+ 1 91.0542 2.06
  92.0497 C6H6N+ 1 92.0495 2.57
  93.0336 C6H5O+ 1 93.0335 0.73
  95.0606 C5H7N2+ 1 95.0604 1.91
  96.0447 C5H6NO+ 1 96.0444 2.92
  96.0684 C5H8N2+ 1 96.0682 2.38
  98.0603 C5H8NO+ 1 98.06 2.14
  103.0545 C8H7+ 1 103.0542 2.82
  104.0497 C7H6N+ 1 104.0495 2.06
  105.0337 C7H5O+ 1 105.0335 1.85
  105.0452 C6H5N2+ 1 105.0447 4.51
  105.0702 C8H9+ 1 105.0699 3.51
  106.0653 C7H8N+ 1 106.0651 1.82
  111.0556 C5H7N2O+ 1 111.0553 3.08
  115.0545 C9H7+ 1 115.0542 2.55
  117.0575 C8H7N+ 1 117.0573 1.96
  117.0702 C9H9+ 1 117.0699 2.66
  118.0654 C8H8N+ 1 118.0651 2.31
  120.081 C8H10N+ 1 120.0808 2.03
  130.0654 C9H8N+ 1 130.0651 2.03
  131.0732 C9H9N+ 1 131.073 1.99
  132.081 C9H10N+ 1 132.0808 2.07
  133.0525 C8H7NO+ 1 133.0522 2.09
  133.0764 C8H9N2+ 1 133.076 2.62
  134.0968 C9H12N+ 1 134.0964 2.44
  135.0558 C7H7N2O+ 1 135.0553 3.61
  144.0811 C10H10N+ 1 144.0808 2.56
  145.0652 C10H9O+ 1 145.0648 2.55
  145.0764 C9H9N2+ 1 145.076 2.42
  145.0886 C10H11N+ 1 145.0886 -0.12
  146.0841 C9H10N2+ 1 146.0838 1.95
  146.0967 C10H12N+ 1 146.0964 2.14
  147.092 C9H11N2+ 1 147.0917 1.91
  148.0761 C9H10NO+ 1 148.0757 2.93
  149.0713 C8H9N2O+ 1 149.0709 2.18
  157.0525 C10H7NO+ 1 157.0522 2.1
  158.0603 C10H8NO+ 1 158.06 1.67
  159.0916 C10H11N2+ 1 159.0917 -0.34
  160.0997 C10H12N2+ 1 160.0995 1.34
  161.1076 C10H13N2+ 1 161.1073 1.96
  171.0922 C11H11N2+ 1 171.0917 2.9
  172.0763 C11H10NO+ 1 172.0757 3.33
  174.0792 C10H10N2O+ 1 174.0788 2.55
  189.1025 C11H13N2O+ 1 189.1022 1.61
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  70.0653 5109.1 2
  77.0387 10071.4 5
  81.0449 7424.8 4
  91.0544 21115 11
  92.0497 2165.1 1
  93.0336 2362.5 1
  95.0606 8122.4 4
  96.0447 5912.4 3
  96.0684 35878.8 19
  98.0603 14319.2 7
  103.0545 6452.2 3
  104.0497 88202.9 48
  105.0337 5022.7 2
  105.0452 2551.6 1
  105.0702 5197.6 2
  106.0653 46595.7 25
  111.0556 3864.5 2
  115.0545 3513.2 1
  117.0575 8540.9 4
  117.0702 19647.4 10
  118.0654 49628 27
  120.081 50770.5 27
  130.0654 57466.5 31
  131.0732 83200.8 45
  132.081 43012.3 23
  133.0525 8701 4
  133.0764 11706.4 6
  134.0968 9290.3 5
  135.0558 3954.9 2
  144.0811 82394.7 45
  145.0652 34248.7 18
  145.0764 6592 3
  145.0886 2815.1 1
  146.0841 91426 50
  146.0967 26666.6 14
  147.092 151658.1 83
  148.0761 13185.5 7
  149.0713 10632.2 5
  157.0525 8318.3 4
  158.0603 7003 3
  159.0916 2917.5 1
  160.0997 4869.1 2
  161.1076 137748.2 75
  171.0922 2474.7 1
  172.0763 21186.3 11
  174.0792 89105.3 49
  189.1025 1816207 999
//