ACCESSION: MSBNK-UFZ-UF407104
RECORD_TITLE: Propyphenazon; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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 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$SPLASH: splash10-000i-0910000000-3af6eb80085a93ebcbb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0964 C7H12N+ 1 110.0964 0.05
  112.0757 C6H10NO+ 1 112.0757 0.28
  112.1122 C7H14N+ 1 112.1121 1.02
  118.065 C8H8N+ 1 118.0651 -0.98
  120.0809 C8H10N+ 1 120.0808 0.63
  130.0652 C9H8N+ 1 130.0651 0.5
  131.0732 C9H9N+ 1 131.073 2.11
  132.0811 C9H10N+ 1 132.0808 2.18
  134.0966 C9H12N+ 1 134.0964 1.42
  138.0916 C8H12NO+ 1 138.0913 1.64
  142.065 C10H8N+ 1 142.0651 -1.09
  144.0809 C10H10N+ 1 144.0808 0.55
  146.084 C9H10N2+ 1 146.0838 1.22
  146.0966 C10H12N+ 1 146.0964 1.52
  147.0917 C9H11N2+ 1 147.0917 0.45
  148.0762 C9H10NO+ 1 148.0757 3.55
  148.1119 C10H14N+ 1 148.1121 -1.15
  160.0755 C10H10NO+ 1 160.0757 -1
  160.0997 C10H12N2+ 1 160.0995 1.34
  161.1075 C10H13N2+ 1 161.1073 1.2
  172.0759 C11H10NO+ 1 172.0757 0.94
  172.1123 C12H14N+ 1 172.1121 1.06
  174.0788 C10H10N2O+ 1 174.0788 0.27
  188.0944 C11H12N2O+ 1 188.0944 0.03
  189.1024 C11H13N2O+ 1 189.1022 0.72
  201.1025 C12H13N2O+ 1 201.1022 1.15
  203.1546 C13H19N2+ 1 203.1543 1.44
  215.1185 C13H15N2O+ 1 215.1179 2.77
  216.1259 C13H16N2O+ 1 216.1257 0.83
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  110.0964 185386.5 9
  112.0757 168753.9 9
  112.1122 438683.4 23
  118.065 81454.1 4
  120.0809 246986.1 13
  130.0652 53930.5 2
  131.0732 140435 7
  132.0811 103253.9 5
  134.0966 50050.4 2
  138.0916 215674.3 11
  142.065 34985.3 1
  144.0809 297608.1 15
  146.084 292703.8 15
  146.0966 282314.5 15
  147.0917 53071.7 2
  148.0762 66552.9 3
  148.1119 38160.8 2
  160.0755 44402.9 2
  160.0997 434989.6 23
  161.1075 305780.5 16
  172.0759 80721 4
  172.1123 505202.4 27
  174.0788 65260.6 3
  188.0944 196209.2 10
  189.1024 18586656 999
  201.1025 1913621.8 102
  203.1546 397100.8 21
  215.1185 70391.1 3
  216.1259 2205496.2 118
//