MassBank Record: UF410701



 4-Formyl-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: UF410701
RECORD_TITLE: 4-Formyl-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 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.922 min AC$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: splash10-3jz0000000-672fd8694805c0cb705b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.01 79.0542 C6H7+ 1 79.0542 0.09 83.0492 C5H7O+ 1 83.0491 0.68 86.0601 C4H8NO+ 1 86.06 0.4 91.0542 C7H7+ 1 91.0542 -0.71 92.0495 C6H6N+ 1 92.0495 0.42 93.0337 C6H5O+ 1 93.0335 2.62 95.0605 C5H7N2+ 1 95.0604 1.19 96.0443 C5H6NO+ 1 96.0444 -0.81 96.0683 C5H8N2+ 1 96.0682 0.79 98.0601 C5H8NO+ 1 98.06 0.67 103.0543 C8H7+ 1 103.0542 0.82 104.0496 C7H6N+ 1 104.0495 1.33 105.0335 C7H5O+ 1 105.0335 0.25 105.0448 C6H5N2+ 1 105.0447 0.88 106.0651 C7H8N+ 1 106.0651 0.16 107.0605 C6H7N2+ 1 107.0604 0.88 111.0441 C6H7O2+ 1 111.0441 0.43 117.0573 C8H7N+ 1 117.0573 -0.32 117.07 C9H9+ 1 117.0699 0.77 118.0653 C8H8N+ 1 118.0651 1.6 119.0854 C9H11+ 1 119.0855 -0.83 120.0446 C7H6NO+ 1 120.0444 1.72 120.081 C8H10N+ 1 120.0808 1.65 130.0653 C9H8N+ 1 130.0651 0.97 131.06 C8H7N2+ 1 131.0604 -2.65 131.0731 C9H9N+ 1 131.073 1.17 132.0683 C8H8N2+ 1 132.0682 0.59 132.0809 C9H10N+ 1 132.0808 0.56 133.0522 C8H7NO+ 1 133.0522 -0.32 133.0764 C8H9N2+ 1 133.076 3.08 139.0505 C6H7N2O2+ 1 139.0502 2.33 142.0652 C10H8N+ 1 142.0651 0.3 144.081 C10H10N+ 1 144.0808 1.39 145.0652 C10H9O+ 1 145.0648 2.86 145.0764 C9H9N2+ 1 145.076 2.63 145.0887 C10H11N+ 1 145.0886 0.4 146.06 C9H8NO+ 1 146.06 -0.3 146.0839 C9H10N2+ 1 146.0838 0.39 146.0966 C10H12N+ 1 146.0964 0.89 147.0919 C9H11N2+ 1 147.0917 1.28 148.0757 C9H10NO+ 1 148.0757 0.15 149.0713 C8H9N2O+ 1 149.0709 2.18 156.0681 C10H8N2+ 1 156.0682 -0.52 157.0527 C10H7NO+ 1 157.0522 3.17 158.0602 C10H8NO+ 1 158.06 0.89 159.0918 C10H11N2+ 1 159.0917 1 160.0763 C10H10NO+ 1 160.0757 3.67 160.0996 C10H12N2+ 1 160.0995 0.49 161.1075 C10H13N2+ 1 161.1073 1.01 171.0554 C10H7N2O+ 1 171.0553 0.81 171.0922 C11H11N2+ 1 171.0917 3.07 172.0631 C10H8N2O+ 1 172.0631 -0.11 172.0757 C11H10NO+ 1 172.0757 0.23 173.0712 C10H9N2O+ 1 173.0709 1.71 174.079 C10H10N2O+ 1 174.0788 1.24 185.0711 C11H9N2O+ 1 185.0709 1.02 186.0553 C11H8NO2+ 1 186.055 1.68 187.0868 C11H11N2O+ 1 187.0866 1.12 188.0951 C11H12N2O+ 1 188.0944 3.43 189.1025 C11H13N2O+ 1 189.1022 1.13 199.0868 C12H11N2O+ 1 199.0866 0.89 200.0583 C11H8N2O2+ 1 200.058 1.37 202.074 C11H10N2O2+ 1 202.0737 1.47 215.0817 C12H11N2O2+ 1 215.0815 1.11 217.0972 C12H13N2O2+ 1 217.0972 0.43 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 77.0386 14318 6 79.0542 4648.9 2 83.0492 120050.1 56 86.0601 21429.6 10 91.0542 8233.8 3 92.0495 12920.2 6 93.0337 3642.4 1 95.0605 3816.1 1 96.0443 7105.7 3 96.0683 15796 7 98.0601 73614.9 34 103.0543 3077.4 1 104.0496 29658.9 13 105.0335 14883.8 7 105.0448 4971.9 2 106.0651 252908.9 119 107.0605 28663.2 13 111.0441 322291.6 151 117.0573 7419.4 3 117.07 7486.7 3 118.0653 35974 16 119.0854 8650.1 4 120.0446 7461.5 3 120.081 16495.4 7 130.0653 44819.3 21 131.06 3409.7 1 131.0731 33335.9 15 132.0683 20152.5 9 132.0809 13273.1 6 133.0522 3632.7 1 133.0764 5488.9 2 139.0505 7263 3 142.0652 16713.7 7 144.081 39107.4 18 145.0652 12821.4 6 145.0764 8440.8 3 145.0887 6281.5 2 146.06 2979 1 146.0839 21243.1 10 146.0966 11805.6 5 147.0919 130921.5 61 148.0757 5557.1 2 149.0713 17933.6 8 156.0681 3795.1 1 157.0527 6414.2 3 158.0602 15146.1 7 159.0918 59453.1 28 160.0763 4079.2 1 160.0996 20664.6 9 161.1075 18114.8 8 171.0554 3178.4 1 171.0922 5033.2 2 172.0631 12992.2 6 172.0757 11039.1 5 173.0712 5024.1 2 174.079 40178.2 18 185.0711 10383.5 4 186.0553 15657.4 7 187.0868 29140.7 13 188.0951 12365.1 5 189.1025 130741.7 61 199.0868 30512.3 14 200.0583 42102.2 19 202.074 35598.2 16 215.0817 573413.9 270 217.0972 2120897 999 //