ACCESSION: MSBNK-UFZ-UF407103
RECORD_TITLE: Propyphenazon; 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 4071

CH$NAME: Propyphenazon
CH$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: 230.1419
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 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 22.250 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 231.1492
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
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$SPLASH: splash10-001r-0690000000-a62e5f9e1a528954b203
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0603 C5H8NO+ 1 98.06 2.84
  104.0494 C7H6N+ 1 104.0495 -0.58
  110.0966 C7H12N+ 1 110.0964 1.3
  112.0758 C6H10NO+ 1 112.0757 0.89
  112.1122 C7H14N+ 1 112.1121 1.43
  118.0654 C8H8N+ 1 118.0651 2.25
  120.081 C8H10N+ 1 120.0808 2.03
  130.0653 C9H8N+ 1 130.0651 1.09
  131.0732 C9H9N+ 1 131.073 2.22
  132.0808 C9H10N+ 1 132.0808 -0.13
  133.076 C8H9N2+ 1 133.076 0.1
  134.0967 C9H12N+ 1 134.0964 2.1
  138.0916 C8H12NO+ 1 138.0913 1.86
  144.0811 C10H10N+ 1 144.0808 1.92
  146.0841 C9H10N2+ 1 146.0838 1.85
  146.0967 C10H12N+ 1 146.0964 2.14
  147.0921 C9H11N2+ 1 147.0917 2.63
  148.0758 C9H10NO+ 1 148.0757 0.77
  160.0998 C10H12N2+ 1 160.0995 1.63
  161.1075 C10H13N2+ 1 161.1073 1.39
  172.0759 C11H10NO+ 1 172.0757 1.47
  172.1122 C12H14N+ 1 172.1121 0.88
  174.0788 C10H10N2O+ 1 174.0788 0.01
  188.0946 C11H12N2O+ 1 188.0944 1.08
  189.1025 C11H13N2O+ 1 189.1022 1.21
  201.1026 C12H13N2O+ 1 201.1022 1.6
  203.1547 C13H19N2+ 1 203.1543 2.11
  215.1182 C13H15N2O+ 1 215.1179 1.28
  216.126 C13H16N2O+ 1 216.1257 1.47
  231.1495 C14H19N2O+ 1 231.1492 1.27
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  98.0603 26780.1 1
  104.0494 21507.3 1
  110.0966 88446.3 5
  112.0758 82899.4 5
  112.1122 247390.2 15
  118.0654 47985.9 2
  120.081 126639 7
  130.0653 48263.2 2
  131.0732 104628.5 6
  132.0808 83900.9 5
  133.076 20663.8 1
  134.0967 30381.6 1
  138.0916 124422.2 7
  144.0811 152861.8 9
  146.0841 153998.3 9
  146.0967 170580.5 10
  147.0921 37543 2
  148.0758 42670.9 2
  160.0998 258175.8 15
  161.1075 185085 11
  172.0759 56097.3 3
  172.1122 264551.9 16
  174.0788 33044.6 2
  188.0946 121559.9 7
  189.1025 11230277 682
  201.1026 1079644.6 65
  203.1547 251156 15
  215.1182 42523.5 2
  216.126 1228339.8 74
  231.1495 16437444 999
//