ACCESSION: MSBNK-Eawag-EQ500807
RECORD_TITLE: Propyphenazone; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-66e002603cfca3a505e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.18
  53.0386 C4H5+ 1 53.0386 -0.25
  55.0542 C4H7+ 1 55.0542 -1.25
  56.0495 C3H6N+ 1 56.0495 0.33
  58.0651 C3H8N+ 1 58.0651 -0.35
  65.0385 C5H5+ 1 65.0386 -1.21
  68.0494 C4H6N+ 1 68.0495 -0.45
  77.0386 C6H5+ 1 77.0386 -0.33
  79.0544 C6H7+ 1 79.0542 1.65
  80.0495 C5H6N+ 1 80.0495 0.78
  81.0572 C5H7N+ 1 81.0573 -0.86
  82.0651 C5H8N+ 1 82.0651 0.24
  91.054 C7H7+ 1 91.0542 -1.99
  92.0495 C6H6N+ 1 92.0495 0.44
  94.065 C6H8N+ 1 94.0651 -1.32
  95.0492 C6H7O+ 1 95.0491 0.25
  95.0728 C6H9N+ 1 95.073 -1.5
  96.0809 C6H10N+ 1 96.0808 0.95
  103.0543 C8H7+ 1 103.0542 0.76
  104.0494 C7H6N+ 1 104.0495 -0.95
  105.0445 C6H5N2+ 1 105.0447 -2.26
  115.0544 C9H7+ 1 115.0542 1.12
  117.0569 C8H7N+ 1 117.0573 -3.78
  118.065 C8H8N+ 1 118.0651 -0.76
  120.0807 C8H10N+ 1 120.0808 -0.95
  130.0653 C9H8N+ 1 130.0651 1.07
  143.0732 C10H9N+ 1 143.073 1.65
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0229 4279467.5 29
  53.0386 6127825.5 42
  55.0542 5248089.5 36
  56.0495 144219312 999
  58.0651 3951124.5 27
  65.0385 9747086 67
  68.0494 2692149.2 18
  77.0386 37187972 257
  79.0544 4308114.5 29
  80.0495 3812627.2 26
  81.0572 2443963.2 16
  82.0651 22227190 153
  91.054 4096227.2 28
  92.0495 9117988 63
  94.065 10499403 72
  95.0492 7595448.5 52
  95.0728 2939666.8 20
  96.0809 10368139 71
  103.0543 2194574.8 15
  104.0494 6002762 41
  105.0445 12355771 85
  115.0544 5675942 39
  117.0569 2990878 20
  118.065 8648185 59
  120.0807 1944741.2 13
  130.0653 6705163.5 46
  143.0732 3257942.2 22
//