ACCESSION: MSBNK-Eawag-EQ500809
RECORD_TITLE: Propyphenazone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5008

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: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
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$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.440 min

MS$FOCUSED_ION: BASE_PEAK 231.149
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2162391296
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 2.99.4

PK$SPLASH: splash10-0a4i-9000000000-78a36c39a1278a0d1cfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.53
  51.0229 C4H3+ 1 51.0229 -0.21
  53.0385 C4H5+ 1 53.0386 -0.61
  56.0495 C3H6N+ 1 56.0495 -0.14
  65.0385 C5H5+ 1 65.0386 -1.79
  67.0416 C4H5N+ 1 67.0417 -0.18
  77.0385 C6H5+ 1 77.0386 -0.62
  80.0495 C5H6N+ 1 80.0495 -0.08
  81.0572 C5H7N+ 1 81.0573 -0.67
  82.0651 C5H8N+ 1 82.0651 0.05
  89.0386 C7H5+ 1 89.0386 -0.19
  91.0545 C7H7+ 1 91.0542 2.95
  94.065 C6H8N+ 1 94.0651 -0.83
  95.0492 C6H7O+ 1 95.0491 0.97
  105.0448 C6H5N2+ 1 105.0447 0.86
  115.054 C9H7+ 1 115.0542 -1.54
  130.0657 C9H8N+ 1 130.0651 4.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0152 1920717.2 24
  51.0229 22404304 284
  53.0385 6760193.5 85
  56.0495 78553048 999
  65.0385 14557705 185
  67.0416 10226623 130
  77.0385 22895882 291
  80.0495 10765414 136
  81.0572 2560136.2 32
  82.0651 7161411.5 91
  89.0386 3457420.2 43
  91.0545 3425508.2 43
  94.065 5570505.5 70
  95.0492 6462316.5 82
  105.0448 5666967.5 72
  115.054 3394754.5 43
  130.0657 2492828.8 31
//