MassBank Record: EA103801



 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA103801
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-0ik9-0090000000-2e51524151818287f14f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0601 C4H7N2+ 1 83.0604 -3.07 85.0759 C4H9N2+ 1 85.076 -1.82 94.065 C6H8N+ 1 94.0651 -0.91 104.0491 C7H6N+ 1 104.0495 -3.8 111.0555 C5H7N2O+ 1 111.0553 1.54 145.076 C9H9N2+ 1 145.076 -0.17 159.0917 C10H11N2+ 1 159.0917 0.28 173.0711 C10H9N2O+ 1 173.0709 0.64 176.1177 C10H14N3+ 1 176.1182 -2.97 187.0865 C11H11N2O+ 1 187.0866 -0.26 189.089 C10H11N3O+ 1 189.0897 -3.56 204.1133 C11H14N3O+ 1 204.1131 0.94 214.0977 C12H12N3O+ 1 214.0975 0.89 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 83.0601 31287.3 6 85.0759 19764.1 3 94.065 34246.1 6 104.0491 27929.4 5 111.0555 24523.1 4 145.076 26463.4 5 159.0917 283987 56 173.0711 135002.5 26 176.1177 13364.7 2 187.0865 432674.7 85 189.089 35129.2 6 204.1133 4840915.8 961 214.0977 5031903.6 999 //