MassBank Record: UF407102



 Propyphenazon; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
PUBLICATION: 
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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$SPLASH: splash10-bz80000000-5448545b1fe746778dc3 PK$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 //