ACCESSION: MSBNK-Eawag-EQ500804
RECORD_TITLE: Propyphenazone; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0540-5980000000-8391e77ce8fe2bb20978
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.03
  56.0494 C3H6N+ 1 56.0495 -0.48
  58.0651 C3H8N+ 1 58.0651 -1.2
  79.0543 C6H7+ 1 79.0542 0.97
  81.0701 C6H9+ 1 81.0699 3.15
  82.065 C5H8N+ 1 82.0651 -1.9
  92.0497 C6H6N+ 1 92.0495 2.02
  95.0729 C6H9N+ 1 95.073 -0.61
  96.0807 C6H10N+ 1 96.0808 -0.48
  98.0598 C5H8NO+ 1 98.06 -2.42
  104.0494 C7H6N+ 1 104.0495 -0.73
  110.0966 C7H12N+ 1 110.0964 1.36
  112.112 C7H14N+ 1 112.1121 -1
  118.065 C8H8N+ 1 118.0651 -0.82
  120.0439 C7H6NO+ 1 120.0444 -3.86
  120.0807 C8H10N+ 1 120.0808 -0.82
  124.0755 C7H10NO+ 1 124.0757 -1.58
  130.0654 C9H8N+ 1 130.0651 2.36
  131.0729 C9H9N+ 1 131.073 -0.54
  132.0804 C9H10N+ 1 132.0808 -2.93
  138.0909 C8H12NO+ 1 138.0913 -3.01
  144.0807 C10H10N+ 1 144.0808 -0.56
  146.0833 C9H10N2+ 1 146.0838 -3.71
  146.0964 C10H12N+ 1 146.0964 0.14
  161.1071 C10H13N2+ 1 161.1073 -1.61
  172.0752 C11H10NO+ 1 172.0757 -2.63
  189.1022 C11H13N2O+ 1 189.1022 -0.15
  201.1023 C12H13N2O+ 1 201.1022 0.34
  216.1262 C13H16N2O+ 1 216.1257 2.22
  231.149 C14H19N2O+ 1 231.1492 -0.63
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0543 2805205.2 14
  56.0494 127216768 654
  58.0651 7412955 38
  79.0543 2232803.5 11
  81.0701 2531835.5 13
  82.065 3517961 18
  92.0497 2858472.8 14
  95.0729 5133614.5 26
  96.0807 6885990.5 35
  98.0598 3883474.8 19
  104.0494 4408588.5 22
  110.0966 8376231 43
  112.112 25831176 132
  118.065 7596647.5 39
  120.0439 5897865.5 30
  120.0807 14558732 74
  124.0755 11106483 57
  130.0654 2812730.2 14
  131.0729 8129553 41
  132.0804 3789255.8 19
  138.0909 4497245 23
  144.0807 11034783 56
  146.0833 6112297.5 31
  146.0964 16059497 82
  161.1071 7659319.5 39
  172.0752 2520836.8 12
  189.1022 129893232 668
  201.1023 42564560 218
  216.1262 4331523.5 22
  231.149 194203760 999
//