ACCESSION: MSBNK-UFZ-UF407102
RECORD_TITLE: Propyphenazon; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4071

CH$NAME: Propyphenazon
CH$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$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.250 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 231.1492
MS$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 2.2.1

PK$SPLASH: splash10-0fsa-2920000000-5448545b1fe746778dc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.11
  79.0542 C6H7+ 1 79.0542 -0.01
  81.0698 C6H9+ 1 81.0699 -1.45
  82.0652 C5H8N+ 1 82.0651 0.77
  91.0544 C7H7+ 1 91.0542 1.55
  92.0495 C6H6N+ 1 92.0495 0.58
  94.0652 C6H8N+ 1 94.0651 0.75
  95.073 C6H9N+ 1 95.073 0.27
  96.0685 C5H8N2+ 1 96.0682 3.26
  96.0808 C6H10N+ 1 96.0808 0.53
  97.0888 C6H11N+ 1 97.0886 1.96
  98.06 C5H8NO+ 1 98.06 -0.74
  100.112 C6H14N+ 1 100.1121 -0.99
  104.0495 C7H6N+ 1 104.0495 0.67
  105.0337 C7H5O+ 1 105.0335 2.28
  110.0964 C7H12N+ 1 110.0964 -0.02
  112.1121 C7H14N+ 1 112.1121 0.27
  118.0652 C8H8N+ 1 118.0651 0.37
  120.0445 C7H6NO+ 1 120.0444 1.09
  120.0809 C8H10N+ 1 120.0808 0.95
  123.0918 C7H11N2+ 1 123.0917 0.99
  124.0758 C7H10NO+ 1 124.0757 0.76
  130.0652 C9H8N+ 1 130.0651 0.5
  131.073 C9H9N+ 1 131.073 0.36
  132.0809 C9H10N+ 1 132.0808 1.03
  133.0523 C8H7NO+ 1 133.0522 0.95
  133.0761 C8H9N2+ 1 133.076 0.9
  134.0967 C9H12N+ 1 134.0964 2.21
  142.065 C10H8N+ 1 142.0651 -1.2
  144.081 C10H10N+ 1 144.0808 1.71
  145.0647 C10H9O+ 1 145.0648 -0.61
  146.084 C9H10N2+ 1 146.0838 0.7
  146.0966 C10H12N+ 1 146.0964 1.31
  147.092 C9H11N2+ 1 147.0917 2.32
  157.0886 C11H11N+ 1 157.0886 0
  158.0959 C11H12N+ 1 158.0964 -3.22
  160.0998 C10H12N2+ 1 160.0995 1.73
  161.1075 C10H13N2+ 1 161.1073 1.11
  172.076 C11H10NO+ 1 172.0757 1.91
  174.0788 C10H10N2O+ 1 174.0788 0.27
  189.1024 C11H13N2O+ 1 189.1022 0.72
  201.1025 C12H13N2O+ 1 201.1022 1.3
  231.1495 C14H19N2O+ 1 231.1492 1.27
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.0386 231215.5 246
  79.0542 111868.7 119
  81.0698 64529.1 68
  82.0652 257982.1 275
  91.0544 55578.5 59
  92.0495 323989.7 345
  94.0652 176862.5 188
  95.073 155530.9 165
  96.0685 32219.6 34
  96.0808 341598.1 364
  97.0888 54002.6 57
  98.06 75968.8 81
  100.112 53343.5 56
  104.0495 333783.1 356
  105.0337 46248.9 49
  110.0964 142293.7 151
  112.1121 368272.5 393
  118.0652 515381 550
  120.0445 136377.7 145
  120.0809 398991.2 425
  123.0918 28319.4 30
  124.0758 338325.7 361
  130.0652 205760.6 219
  131.073 356148.2 380
  132.0809 140538.8 149
  133.0523 70597 75
  133.0761 123638.5 131
  134.0967 66041.5 70
  142.065 46620.5 49
  144.081 341395.5 364
  145.0647 47299.5 50
  146.084 147496.4 157
  146.0966 375587.8 400
  147.092 69771.6 74
  157.0886 36672.3 39
  158.0959 58742.1 62
  160.0998 37101.1 39
  161.1075 101017.6 107
  172.076 50538.5 53
  174.0788 81370.9 86
  189.1024 936085.1 999
  201.1025 902135.4 962
  231.1495 451446.3 481
//