ACCESSION: MSBNK-CASMI_2016-SM855001
RECORD_TITLE: Propyphenazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8550

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$EXACT_MASS: 230.14191
CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 231.1489
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-0190000000-d499d58b0fccdbd7758d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.52
  58.0653 C3H8N+ 1 58.0651 2.89
  70.0652 C4H8N+ 1 70.0651 0.62
  79.0542 C6H7+ 1 79.0542 0.24
  81.0699 C6H9+ 1 81.0699 0.56
  82.0651 C5H8N+ 1 82.0651 -0.22
  92.0495 C6H6N+ 1 92.0495 0.42
  94.0651 C6H8N+ 1 94.0651 0.22
  95.0729 C6H9N+ 1 95.073 -0.66
  96.0808 C6H10N+ 1 96.0808 -0.26
  97.0886 C6H11N+ 1 97.0886 0.28
  98.06 C5H8NO+ 1 98.06 -0.64
  100.112 C6H14N+ 1 100.1121 -0.34
  104.0494 C7H6N+ 1 104.0495 -0.73
  110.0964 C7H12N+ 1 110.0964 -0.18
  112.0757 C6H10NO+ 1 112.0757 -0.02
  112.1121 C7H14N+ 1 112.1121 0.25
  118.0651 C8H8N+ 1 118.0651 0.05
  120.0445 C7H6NO+ 1 120.0444 1.01
  120.0808 C8H10N+ 1 120.0808 -0.13
  124.0756 C7H10NO+ 1 124.0757 -0.64
  130.0652 C9H8N+ 1 130.0651 0.75
  131.073 C9H9N+ 1 131.073 0.39
  132.0808 C9H10N+ 1 132.0808 0.14
  133.076 C8H9N2+ 1 133.076 0.03
  134.0964 C9H12N+ 1 134.0964 0.01
  138.0912 C8H12NO+ 1 138.0913 -0.82
  144.0808 C10H10N+ 1 144.0808 0.13
  146.084 C9H10N2+ 1 146.0838 0.88
  146.0964 C10H12N+ 1 146.0964 0.13
  147.0917 C9H11N2+ 1 147.0917 0.18
  148.0758 C9H10NO+ 1 148.0757 0.79
  148.112 C10H14N+ 1 148.1121 -0.5
  160.0997 C10H12N2+ 1 160.0995 1.08
  161.1074 C10H13N2+ 1 161.1073 0.62
  172.0757 C11H10NO+ 1 172.0757 0.13
  172.1121 C12H14N+ 1 172.1121 0.08
  188.0943 C11H12N2O+ 1 188.0944 -0.79
  189.1023 C11H13N2O+ 1 189.1022 0.13
  201.1023 C12H13N2O+ 1 201.1022 0.13
  203.1542 C13H19N2+ 1 203.1543 -0.32
  215.1179 C13H15N2O+ 1 215.1179 0
  216.1257 C13H16N2O+ 1 216.1257 -0.04
  231.1493 C14H19N2O+ 1 231.1492 0.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.0497 43365136 56
  58.0653 3148708.5 4
  70.0652 1154120 1
  79.0542 861415.4 1
  81.0699 1691802.4 2
  82.0651 2029922.9 2
  92.0495 1782162.8 2
  94.0651 1441288.6 1
  95.0729 2014571.6 2
  96.0808 3035613.5 3
  97.0886 1932592.6 2
  98.06 1443935.5 1
  100.112 1263034.6 1
  104.0494 2109430.5 2
  110.0964 4925487 6
  112.0757 2015891.1 2
  112.1121 12122599 15
  118.0651 4947981 6
  120.0445 1708469.5 2
  120.0808 7604625 9
  124.0756 4199654.5 5
  130.0652 2040517.6 2
  131.073 4465228 5
  132.0808 1770072.6 2
  133.076 1173136.6 1
  134.0964 1534965.5 1
  138.0912 2892199 3
  144.0808 5967503.5 7
  146.084 3795149.2 4
  146.0964 8501204 11
  147.0917 1365944.1 1
  148.0758 1094850.2 1
  148.112 998417.2 1
  160.0997 2633569 3
  161.1074 3564808.5 4
  172.0757 1283760.2 1
  172.1121 2055635.6 2
  188.0943 1523332.5 1
  189.1023 80883856 105
  201.1023 22049534 28
  203.1542 2187509.5 2
  215.1179 1465775.1 1
  216.1257 5465980 7
  231.1493 768800448 999
//