MassBank Record: EA103806



 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA103806
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 1038

CH$NAME: 4-Formylaminoantipyrine CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13N3O2 CH$EXACT_MASS: 231.1008 CH$SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: PUBCHEM CID:72666 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 65525
AC$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 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.1088 MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0pc0-9400000000-dcabddd9389e7eae5bc9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.31 56.0495 C3H6N+ 1 56.0495 0.08 58.065 C3H8N+ 1 58.0651 -2.85 68.0495 C4H6N+ 1 68.0495 0.21 77.0386 C6H5+ 1 77.0386 0.04 83.0604 C4H7N2+ 1 83.0604 0.55 85.0759 C4H9N2+ 1 85.076 -1.82 94.0651 C6H8N+ 1 94.0651 0.15 95.0492 C6H7O+ 1 95.0491 0.51 104.0495 C7H6N+ 1 104.0495 0.33 105.0447 C6H5N2+ 1 105.0447 0.24 118.0651 C8H8N+ 1 118.0651 -0.39 128.0492 C9H6N+ 1 128.0495 -2 130.0653 C9H8N+ 1 130.0651 1.65 131.0603 C8H7N2+ 1 131.0604 -0.8 132.0446 C8H6NO+ 1 132.0444 1.59 132.0809 C9H10N+ 1 132.0808 0.64 145.0759 C9H9N2+ 1 145.076 -1 146.0602 C9H8NO+ 1 146.06 0.96 158.06 C10H8NO+ 1 158.06 0.06 159.0917 C10H11N2+ 1 159.0917 0.41 199.0734 C11H9N3O+ 1 199.074 -2.88 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 53.0386 47976.1 52 56.0495 908478.7 992 58.065 26069 28 68.0495 11807.3 12 77.0386 443834.2 485 83.0604 914205.2 999 85.0759 35303.3 38 94.0651 257550.1 281 95.0492 57995.3 63 104.0495 859028.1 938 105.0447 107544.3 117 118.0651 30785.5 33 128.0492 29406.1 32 130.0653 16495.9 18 131.0603 11570.5 12 132.0446 10619.9 11 132.0809 11546.3 12 145.0759 20859.9 22 146.0602 60699.2 66 158.06 12747 13 159.0917 55746.6 60 199.0734 10058.9 10 //