MassBank Record: UF410703



 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410703
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE: 35; 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 4107

CH$NAME: 4-Formyl-antipyrine CH$NAME: 1,5-Dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H12N2O2 CH$EXACT_MASS: 216.0899 CH$SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 950-81-2 CH$LINK: PUBCHEM CID:70371 CH$LINK: INCHIKEY QFYZFYDOEJZMDX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 63552
AC$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 35 (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$CHROMATOGRAPHY: RETENTION_TIME 14.922 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0972 MS$FOCUSED_ION: PRECURSOR_M/Z 217.0972 MS$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: splash10-0fz0000000-b689856498c4e4c8f34b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0384 C6H5+ 1 77.0386 -2.76 83.0492 C5H7O+ 1 83.0491 1.14 106.0652 C7H8N+ 1 106.0651 0.67 107.0605 C6H7N2+ 1 107.0604 1.23 111.0441 C6H7O2+ 1 111.0441 0.84 118.0651 C8H8N+ 1 118.0651 -0.34 119.0858 C9H11+ 1 119.0855 2.31 120.0812 C8H10N+ 1 120.0808 3.49 130.0653 C9H8N+ 1 130.0651 1.09 131.0732 C9H9N+ 1 131.073 1.76 132.0683 C8H8N2+ 1 132.0682 1.05 132.0804 C9H10N+ 1 132.0808 -2.79 135.0556 C7H7N2O+ 1 135.0553 2.25 142.0651 C10H8N+ 1 142.0651 -0.13 144.081 C10H10N+ 1 144.0808 1.39 145.0761 C9H9N2+ 1 145.076 0.63 145.0889 C10H11N+ 1 145.0886 1.77 146.0841 C9H10N2+ 1 146.0838 1.54 146.0968 C10H12N+ 1 146.0964 2.46 147.0918 C9H11N2+ 1 147.0917 1.08 149.071 C8H9N2O+ 1 149.0709 0.44 155.0705 C8H11O3+ 1 155.0703 1.24 158.0607 C10H8NO+ 1 158.06 4.37 159.0556 C9H7N2O+ 1 159.0553 1.82 159.0919 C10H11N2+ 1 159.0917 1.67 160.076 C10H10NO+ 1 160.0757 1.76 161.1076 C10H13N2+ 1 161.1073 1.77 169.0764 C11H9N2+ 1 169.076 2.08 171.092 C11H11N2+ 1 171.0917 1.83 172.0635 C10H8N2O+ 1 172.0631 2.28 172.0757 C11H10NO+ 1 172.0757 -0.04 173.0711 C10H9N2O+ 1 173.0709 1.18 174.0791 C10H10N2O+ 1 174.0788 1.67 185.071 C11H9N2O+ 1 185.0709 0.11 186.0553 C11H8NO2+ 1 186.055 2.09 187.0869 C11H11N2O+ 1 187.0866 1.61 189.1025 C11H13N2O+ 1 189.1022 1.13 197.0714 C12H9N2O+ 1 197.0709 2.57 199.0872 C12H11N2O+ 1 199.0866 3.12 200.0584 C11H8N2O2+ 1 200.058 1.75 202.074 C11H10N2O2+ 1 202.0737 1.7 213.0661 C12H9N2O2+ 1 213.0659 1.01 215.082 C12H11N2O2+ 1 215.0815 2.31 217.0972 C12H13N2O2+ 1 217.0972 0.43 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 77.0384 3604.4 1 83.0492 11682.8 3 106.0652 360646.6 114 107.0605 22238 7 111.0441 134271.2 42 118.0651 10491 3 119.0858 11839.7 3 120.0812 3836.4 1 130.0653 48207.1 15 131.0732 14983.5 4 132.0683 39680.2 12 132.0804 3312.3 1 135.0556 10753.4 3 142.0651 4811.9 1 144.081 30400.6 9 145.0761 7293.9 2 145.0889 8250.9 2 146.0841 9625.4 3 146.0968 11420 3 147.0918 324164.2 103 149.071 10561.6 3 155.0705 3402.1 1 158.0607 10270.9 3 159.0556 8606 2 159.0919 33406.1 10 160.076 4025.1 1 161.1076 6648.8 2 169.0764 5793.7 1 171.092 3381.2 1 172.0635 26505.7 8 172.0757 8488.5 2 173.0711 8168.1 2 174.0791 10485.6 3 185.071 4787.2 1 186.0553 10572.7 3 187.0869 72475.4 23 189.1025 151976.5 48 197.0714 5040.3 1 199.0872 15031.3 4 200.0584 68670.7 21 202.074 4957.7 1 213.0661 5859.7 1 215.082 33116.7 10 217.0972 3135426 999 //