ACCESSION: MSBNK-Eawag-EQ500808
RECORD_TITLE: Propyphenazone; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-9977dc64eb6c9e72dd73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.47
  53.0385 C4H5+ 1 53.0386 -0.75
  55.0543 C4H7+ 1 55.0542 1.1
  56.0495 C3H6N+ 1 56.0495 -0.28
  65.0386 C5H5+ 1 65.0386 -0.15
  67.0417 C4H5N+ 1 67.0417 0.61
  77.0386 C6H5+ 1 77.0386 0.07
  79.0543 C6H7+ 1 79.0542 0.49
  80.0495 C5H6N+ 1 80.0495 0.49
  81.0572 C5H7N+ 1 81.0573 -0.86
  82.0651 C5H8N+ 1 82.0651 -0.14
  91.0544 C7H7+ 1 91.0542 1.95
  92.0497 C6H6N+ 1 92.0495 2.02
  94.065 C6H8N+ 1 94.0651 -0.83
  95.0491 C6H7O+ 1 95.0491 -0.07
  96.0807 C6H10N+ 1 96.0808 -1.04
  104.0497 C7H6N+ 1 104.0495 1.98
  105.0446 C6H5N2+ 1 105.0447 -0.95
  115.0545 C9H7+ 1 115.0542 2.38
  117.0574 C8H7N+ 1 117.0573 0.84
  130.0652 C9H8N+ 1 130.0651 0.37
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.023 16895504 155
  53.0385 8361463 77
  55.0543 4754800.5 43
  56.0495 108407696 999
  65.0386 13400928 123
  67.0417 8169229.5 75
  77.0386 35077720 323
  79.0543 3041632 28
  80.0495 7179408.5 66
  81.0572 2937585.8 27
  82.0651 18390716 169
  91.0544 5343467 49
  92.0497 3825970.2 35
  94.065 6742434.5 62
  95.0491 10422730 96
  96.0807 3730576.5 34
  104.0497 2081849 19
  105.0446 10248878 94
  115.0545 5449969.5 50
  117.0574 3792250 34
  130.0652 4649915.5 42
//