MassBank Record: UF406804



 Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406804
RECORD_TITLE: Phenazone / antipyrine; 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
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4068

CH$NAME: Phenazone / antipyrine CH$NAME: 1,5-Dimethyl-2-phenylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H12N2O CH$EXACT_MASS: 188.0950 CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: CHEBI 31225 CH$LINK: KEGG D01776 CH$LINK: PUBCHEM CID:2206 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2121
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.961 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1329 MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022 MS$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: splash10-0z00000000-1eaec6590298997b716e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.065 C3H8N+ 1 58.0651 -2.19 70.065 C4H8N+ 1 70.0651 -1.92 91.0542 C7H7+ 1 91.0542 -0.29 96.0445 C5H6NO+ 1 96.0444 0.78 96.0682 C5H8N2+ 1 96.0682 0.4 103.0544 C8H7+ 1 103.0542 2.01 104.0495 C7H6N+ 1 104.0495 0.15 105.0336 C7H5O+ 1 105.0335 1.49 105.0699 C8H9+ 1 105.0699 0.24 106.0652 C7H8N+ 1 106.0651 0.96 111.0552 C5H7N2O+ 1 111.0553 -0.83 115.0546 C9H7+ 1 115.0542 3.41 117.0574 C8H7N+ 1 117.0573 1.18 117.0698 C9H9+ 1 117.0699 -0.86 118.0652 C8H8N+ 1 118.0651 0.63 120.0808 C8H10N+ 1 120.0808 0.57 129.07 C10H9+ 1 129.0699 1.22 130.0652 C9H8N+ 1 130.0651 0.62 131.073 C9H9N+ 1 131.073 0.36 132.0809 C9H10N+ 1 132.0808 0.68 133.0077 C11H+ 1 133.0073 3.14 133.0523 C8H7NO+ 1 133.0522 0.49 133.0761 C8H9N2+ 1 133.076 0.79 134.0967 C9H12N+ 1 134.0964 2.21 135.0555 C7H7N2O+ 1 135.0553 1.8 144.0809 C10H10N+ 1 144.0808 0.55 145.0648 C10H9O+ 1 145.0648 0.23 145.0889 C10H11N+ 1 145.0886 1.77 146.0839 C9H10N2+ 1 146.0838 0.28 146.0965 C10H12N+ 1 146.0964 0.47 147.0917 C9H11N2+ 1 147.0917 0.04 148.0758 C9H10NO+ 1 148.0757 0.46 149.0712 C8H9N2O+ 1 149.0709 1.67 157.0528 C10H7NO+ 1 157.0522 3.65 158.0601 C10H8NO+ 1 158.06 0.22 159.0922 C10H11N2+ 1 159.0917 3.4 160.0999 C10H12N2+ 1 160.0995 2.58 161.1074 C10H13N2+ 1 161.1073 0.54 162.0914 C10H12NO+ 1 162.0913 0.63 171.0918 C11H11N2+ 1 171.0917 1.02 172.0758 C11H10NO+ 1 172.0757 0.85 174.0789 C10H10N2O+ 1 174.0788 0.71 189.1025 C11H13N2O+ 1 189.1022 1.13 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 58.065 12425.1 22 70.065 3941.3 7 91.0542 12496 23 96.0445 10504.9 19 96.0682 21042 38 103.0544 10088.2 18 104.0495 34908.2 64 105.0336 4578.2 8 105.0699 11780.6 21 106.0652 11848.6 21 111.0552 18754 34 115.0546 4010.5 7 117.0574 14140.5 26 117.0698 15416.4 28 118.0652 121810.5 225 120.0808 126365.8 233 129.07 12860.9 23 130.0652 186040.3 344 131.073 540239.6 999 132.0809 122391.7 226 133.0077 120485.7 222 133.0523 14882.7 27 133.0761 63165.7 116 134.0967 13465.1 24 135.0555 26248.9 48 144.0809 424010.8 784 145.0648 45334.7 83 145.0889 9944.9 18 146.0839 303645.1 561 146.0965 263468.5 487 147.0917 304011.7 562 148.0758 69653.4 128 149.0712 10376.2 19 157.0528 4785.4 8 158.0601 28890.4 53 159.0922 8028 14 160.0999 13614 25 161.1074 448657.4 829 162.0914 19207.8 35 171.0918 7848.9 14 172.0758 210450.1 389 174.0789 185219.1 342 189.1025 27460.7 50 //