ACCESSION: MSBNK-Eawag-EQ500806
RECORD_TITLE: Propyphenazone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-9300000000-47d25c44d295d4b56933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.99
  55.0543 C4H7+ 1 55.0542 0.48
  56.0495 C3H6N+ 1 56.0495 -0.01
  58.0652 C3H8N+ 1 58.0651 1.03
  65.0387 C5H5+ 1 65.0386 1.14
  68.0496 C4H6N+ 1 68.0495 1.45
  77.0385 C6H5+ 1 77.0386 -0.53
  79.0542 C6H7+ 1 79.0542 -0.28
  82.0651 C5H8N+ 1 82.0651 -0.04
  91.0542 C7H7+ 1 91.0542 -0.82
  92.0496 C6H6N+ 1 92.0495 1.27
  93.0575 C6H7N+ 1 93.0573 2.14
  94.0649 C6H8N+ 1 94.0651 -2.05
  95.0491 C6H7O+ 1 95.0491 -0.07
  95.0729 C6H9N+ 1 95.073 -0.13
  96.0808 C6H10N+ 1 96.0808 -0.09
  97.0885 C6H11N+ 1 97.0886 -1.08
  104.0494 C7H6N+ 1 104.0495 -1.17
  105.0447 C6H5N2+ 1 105.0447 -0.23
  112.1119 C7H14N+ 1 112.1121 -1.75
  115.0541 C9H7+ 1 115.0542 -0.74
  117.0575 C8H7N+ 1 117.0573 1.5
  117.07 C9H9+ 1 117.0699 0.95
  118.0651 C8H8N+ 1 118.0651 -0.63
  120.0445 C7H6NO+ 1 120.0444 0.65
  120.0805 C8H10N+ 1 120.0808 -2.6
  124.0759 C7H10NO+ 1 124.0757 1.5
  130.0649 C9H8N+ 1 130.0651 -1.75
  131.0729 C9H9N+ 1 131.073 -0.07
  132.0809 C9H10N+ 1 132.0808 0.76
  133.0523 C8H7NO+ 1 133.0522 0.51
  144.0808 C10H10N+ 1 144.0808 0.29
  146.0841 C9H10N2+ 1 146.0838 1.51
  146.0968 C10H12N+ 1 146.0964 2.44
  189.1023 C11H13N2O+ 1 189.1022 0.41
  201.1022 C12H13N2O+ 1 201.1022 -0.12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0387 4765536.5 23
  55.0543 7233230 35
  56.0495 204169408 999
  58.0652 7868070.5 38
  65.0387 3614413.2 17
  68.0496 2160554.5 10
  77.0385 19067034 93
  79.0542 6514597.5 31
  82.0651 15781157 77
  91.0542 4495499.5 21
  92.0496 16290632 79
  93.0575 3448569.8 16
  94.0649 10640839 52
  95.0491 4185514.2 20
  95.0729 7723491 37
  96.0808 15397136 75
  97.0885 2083074.4 10
  104.0494 17070710 83
  105.0447 7146142.5 34
  112.1119 7375291.5 36
  115.0541 4197041 20
  117.0575 3301136.5 16
  117.07 4016335 19
  118.0651 14965240 73
  120.0445 3644075.5 17
  120.0805 11277442 55
  124.0759 5546436 27
  130.0649 9598949 46
  131.0729 11018609 53
  132.0809 5656727 27
  133.0523 3559626 17
  144.0808 9714395 47
  146.0841 3657436.5 17
  146.0968 6081696.5 29
  189.1023 10905187 53
  201.1022 14507971 70
//