ACCESSION: MSBNK-Eawag-EQ500805
RECORD_TITLE: Propyphenazone; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-9620000000-2fbf8d06a8ac0c325021
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.93
  56.0495 C3H6N+ 1 56.0495 -0.14
  58.0651 C3H8N+ 1 58.0651 0.11
  77.0389 C6H5+ 1 77.0386 3.63
  79.0542 C6H7+ 1 79.0542 -0.76
  81.07 C6H9+ 1 81.0699 1.36
  82.0651 C5H8N+ 1 82.0651 -0.88
  92.0494 C6H6N+ 1 92.0495 -0.47
  94.0653 C6H8N+ 1 94.0651 1.52
  95.0731 C6H9N+ 1 95.073 1.8
  96.0807 C6H10N+ 1 96.0808 -0.72
  98.0605 C5H8NO+ 1 98.06 4.27
  104.0495 C7H6N+ 1 104.0495 0.3
  110.0966 C7H12N+ 1 110.0964 1.56
  112.1121 C7H14N+ 1 112.1121 0.02
  117.0573 C8H7N+ 1 117.0573 -0.33
  117.0698 C9H9+ 1 117.0699 -0.94
  118.0653 C8H8N+ 1 118.0651 1.7
  120.0442 C7H6NO+ 1 120.0444 -1.64
  120.0809 C8H10N+ 1 120.0808 0.83
  124.0758 C7H10NO+ 1 124.0757 0.82
  131.073 C9H9N+ 1 131.073 0.16
  132.0807 C9H10N+ 1 132.0808 -0.85
  144.0806 C10H10N+ 1 144.0808 -0.98
  146.0836 C9H10N2+ 1 146.0838 -1.62
  146.0965 C10H12N+ 1 146.0964 0.76
  189.1022 C11H13N2O+ 1 189.1022 -0.23
  201.1024 C12H13N2O+ 1 201.1022 0.79
  231.1488 C14H19N2O+ 1 231.1492 -1.82
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0543 3748911.5 27
  56.0495 137526064 999
  58.0651 5448677 39
  77.0389 4297666.5 31
  79.0542 5500393.5 39
  81.07 2798212.8 20
  82.0651 10226362 74
  92.0494 10278566 74
  94.0653 5310992 38
  95.0731 5238615.5 38
  96.0807 9060310 65
  98.0605 2459971.5 17
  104.0495 10119219 73
  110.0966 4226877.5 30
  112.1121 12319602 89
  117.0573 2833487.5 20
  117.0698 1856631.8 13
  118.0653 13225669 96
  120.0442 5417585 39
  120.0809 8425678 61
  124.0758 6906101 50
  131.073 7633595 55
  132.0807 2960669.2 21
  144.0806 12531738 91
  146.0836 5580516.5 40
  146.0965 10706929 77
  189.1022 40132280 291
  201.1024 25301388 183
  231.1488 22095624 160
//