ACCESSION: MSBNK-UFZ-UF407101
RECORD_TITLE: Propyphenazon; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-001i-0590000000-b45ad15ef4971f839e87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.4
  79.0545 C6H7+ 1 79.0542 3.37
  81.07 C6H9+ 1 81.0699 1.28
  82.0652 C5H8N+ 1 82.0651 1.05
  91.0545 C7H7+ 1 91.0542 3.4
  92.0498 C6H6N+ 1 92.0495 3.15
  94.0653 C6H8N+ 1 94.0651 1.4
  95.0731 C6H9N+ 1 95.073 1.72
  96.0809 C6H10N+ 1 96.0808 1.24
  97.0887 C6H11N+ 1 97.0886 0.79
  98.0602 C5H8NO+ 1 98.06 1.37
  100.1123 C6H14N+ 1 100.1121 2.67
  104.0496 C7H6N+ 1 104.0495 1.62
  105.0333 C7H5O+ 1 105.0335 -1.64
  110.0966 C7H12N+ 1 110.0964 1.3
  112.0759 C6H10NO+ 1 112.0757 1.78
  112.1122 C7H14N+ 1 112.1121 1.09
  118.0653 C8H8N+ 1 118.0651 1.47
  120.0446 C7H6NO+ 1 120.0444 2.1
  120.081 C8H10N+ 1 120.0808 1.84
  123.0921 C7H11N2+ 1 123.0917 3.65
  124.0759 C7H10NO+ 1 124.0757 1.43
  130.0655 C9H8N+ 1 130.0651 2.97
  131.0732 C9H9N+ 1 131.073 2.11
  132.0809 C9H10N+ 1 132.0808 1.03
  133.0525 C8H7NO+ 1 133.0522 1.98
  133.0763 C8H9N2+ 1 133.076 2.16
  134.0968 C9H12N+ 1 134.0964 3.01
  138.0917 C8H12NO+ 1 138.0913 2.3
  142.0652 C10H8N+ 1 142.0651 0.73
  144.0811 C10H10N+ 1 144.0808 1.92
  145.0652 C10H9O+ 1 145.0648 2.97
  146.0841 C9H10N2+ 1 146.0838 1.95
  146.0967 C10H12N+ 1 146.0964 1.93
  147.0921 C9H11N2+ 1 147.0917 2.74
  148.1122 C10H14N+ 1 148.1121 1.02
  157.0887 C11H11N+ 1 157.0886 0.39
  158.0968 C11H12N+ 1 158.0964 2.67
  160.076 C10H10NO+ 1 160.0757 1.86
  160.0999 C10H12N2+ 1 160.0995 2.49
  161.1076 C10H13N2+ 1 161.1073 1.58
  172.076 C11H10NO+ 1 172.0757 1.56
  172.1124 C12H14N+ 1 172.1121 1.59
  174.0791 C10H10N2O+ 1 174.0788 1.94
  188.095 C11H12N2O+ 1 188.0944 2.95
  189.1025 C11H13N2O+ 1 189.1022 1.61
  201.1026 C12H13N2O+ 1 201.1022 1.83
  203.1547 C13H19N2+ 1 203.1543 1.89
  215.1184 C13H15N2O+ 1 215.1179 2.48
  216.1261 C13H16N2O+ 1 216.1257 1.82
  231.1495 C14H19N2O+ 1 231.1492 1.4
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  77.0387 21272.1 1
  79.0545 23357.2 2
  81.07 24040.6 2
  82.0652 48720.6 4
  91.0545 16151.4 1
  92.0498 58245.9 5
  94.0653 38109.2 3
  95.0731 62071.5 5
  96.0809 109178.4 9
  97.0887 50134 4
  98.0602 48722.6 4
  100.1123 38679 3
  104.0496 50092.7 4
  105.0333 13705.8 1
  110.0966 209910.2 19
  112.0759 97386.2 8
  112.1122 634330.1 57
  118.0653 110954.3 10
  120.0446 78031.6 7
  120.081 256770.4 23
  123.0921 12052.3 1
  124.0759 171715.2 15
  130.0655 43608.9 3
  131.0732 112802.8 10
  132.0809 51265.4 4
  133.0525 22949.6 2
  133.0763 35831.5 3
  134.0968 36406.8 3
  138.0917 140241.4 12
  142.0652 24569.3 2
  144.0811 189481.9 17
  145.0652 20702.7 1
  146.0841 105179.9 9
  146.0967 368495.9 33
  147.0921 53580.2 4
  148.1122 49923.3 4
  157.0887 11856.1 1
  158.0968 14446.1 1
  160.076 35949.7 3
  160.0999 97728.9 8
  161.1076 178152.9 16
  172.076 43140.1 3
  172.1124 129861.2 11
  174.0791 51853.6 4
  188.095 97343.3 8
  189.1025 4101232.8 372
  201.1026 988761.4 89
  203.1547 141884.7 12
  215.1184 74845.6 6
  216.1261 272457.9 24
  231.1495 11006882 999
//