ACCESSION: MSBNK-UFZ-WANA0012155BE0PH
RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Propyphenazone
CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O
CH$EXACT_MASS: 230.141913196
CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
CH$LINK: CAS 479-92-5
CH$LINK: CHEBI 135538
CH$LINK: KEGG D01380
CH$LINK: PUBCHEM CID:3778
CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3646
CH$LINK: COMPTOX DTXSID6023529

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.557 min

MS$FOCUSED_ION: BASE_PEAK 231.1503
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68017216
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 3.11.2

PK$SPLASH: splash10-001i-2890000000-7bf502cebcb90ae1b3ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.58
  58.0649 C3H8N+ 1 58.0651 -3.04
  70.065 C4H8N+ 1 70.0651 -1.62
  79.0543 C6H7+ 1 79.0542 0.45
  81.0699 C6H9+ 1 81.0699 -0.27
  82.0652 C5H8N+ 1 82.0651 0.72
  93.0699 C7H9+ 1 93.0699 0.75
  94.0651 C6H8N+ 1 94.0651 0.03
  95.073 C6H9N+ 1 95.073 0.9
  96.0809 C6H10N+ 1 96.0808 1.19
  97.0888 C6H11N+ 1 97.0886 1.71
  98.0601 C5H8NO+ 1 98.06 0.53
  100.1124 C6H14N+ 1 100.1121 3.38
  104.0495 C7H6N+ 1 104.0495 0.4
  106.0649 C7H8N+ 1 106.0651 -2.28
  110.0965 C7H12N+ 1 110.0964 0.85
  112.0757 C6H10NO+ 1 112.0757 0.43
  112.1122 C7H14N+ 1 112.1121 0.76
  118.0652 C8H8N+ 1 118.0651 0.79
  120.0445 C7H6NO+ 1 120.0444 0.91
  120.0809 C8H10N+ 1 120.0808 1.22
  123.0916 C7H11N2+ 1 123.0917 -0.97
  124.0758 C7H10NO+ 1 124.0757 1.11
  128.107 C7H14NO+ 1 128.107 -0.24
  130.0654 C9H8N+ 1 130.0651 2.04
  131.073 C9H9N+ 1 131.073 0.74
  132.081 C9H10N+ 1 132.0808 1.55
  133.0762 C8H9N2+ 1 133.076 1.45
  134.0968 C9H12N+ 1 134.0964 2.44
  138.0915 C8H12NO+ 1 138.0913 0.86
  142.0656 C10H8N+ 1 142.0651 3.11
  144.081 C10H10N+ 1 144.0808 1.47
  146.084 C9H10N2+ 1 146.0838 1.16
  146.0966 C10H12N+ 1 146.0964 1.24
  147.0921 C9H11N2+ 1 147.0917 2.81
  148.0758 C9H10NO+ 1 148.0757 1.07
  148.1123 C10H14N+ 1 148.1121 1.43
  160.0761 C10H10NO+ 1 160.0757 2.81
  160.0996 C10H12N2+ 1 160.0995 0.87
  161.1076 C10H13N2+ 1 161.1073 1.62
  172.0759 C11H10NO+ 1 172.0757 1.01
  172.1124 C12H14N+ 1 172.1121 2.11
  174.0789 C10H10N2O+ 1 174.0788 0.85
  187.0863 C11H11N2O+ 1 187.0866 -1.55
  187.1232 C12H15N2+ 1 187.123 1.34
  188.0948 C11H12N2O+ 1 188.0944 1.96
  189.1025 C11H13N2O+ 1 189.1022 1.15
  201.1025 C12H13N2O+ 1 201.1022 1.43
  203.1545 C13H19N2+ 1 203.1543 1.1
  215.118 C13H15N2O+ 1 215.1179 0.5
  216.126 C13H16N2O+ 1 216.1257 1.15
  231.1495 C14H19N2O+ 1 231.1492 1.19
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.0493 2268805.8 225
  58.0649 92433.1 9
  70.065 50535.5 5
  79.0543 48187.6 4
  81.0699 87095.6 8
  82.0652 79775.2 7
  93.0699 20559.4 2
  94.0651 46622.4 4
  95.073 143043.5 14
  96.0809 248389.7 24
  97.0888 80163.2 7
  98.0601 114100.6 11
  100.1124 77866.5 7
  104.0495 84580 8
  106.0649 27221.8 2
  110.0965 314599.5 31
  112.0757 129023.9 12
  112.1122 1048753 104
  118.0652 196373.7 19
  120.0445 184525.5 18
  120.0809 446068.4 44
  123.0916 28539.3 2
  124.0758 335712.9 33
  128.107 66992.6 6
  130.0654 72946.9 7
  131.073 207224.2 20
  132.081 114602.1 11
  133.0762 87406.3 8
  134.0968 79886.2 7
  138.0915 207460.6 20
  142.0656 47928.5 4
  144.081 323400.7 32
  146.084 160410.8 15
  146.0966 700002.6 69
  147.0921 94460.7 9
  148.0758 80912.6 8
  148.1123 95185.5 9
  160.0761 47337.3 4
  160.0996 152713.9 15
  161.1076 259911.8 25
  172.0759 76298.9 7
  172.1124 142868 14
  174.0789 61628 6
  187.0863 37713.4 3
  187.1232 23474.1 2
  188.0948 116605.4 11
  189.1025 5015351.5 499
  201.1025 1261213.2 125
  203.1545 133095.5 13
  215.118 83827.4 8
  216.126 291083.7 28
  231.1495 10036342 999
//