MassBank Record: EA103809



 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA103809
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-01q9-0090000000-e739593fb41e4a4e9238 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.64 77.0386 C6H5+ 1 77.0386 0.3 83.0604 C4H7N2+ 1 83.0604 0.43 85.0761 C4H9N2+ 1 85.076 0.53 94.0651 C6H8N+ 1 94.0651 0.15 104.0495 C7H6N+ 1 104.0495 0.04 111.0554 C5H7N2O+ 1 111.0553 0.55 145.0758 C9H9N2+ 1 145.076 -1.55 146.0599 C9H8NO+ 1 146.06 -0.82 159.0918 C10H11N2+ 1 159.0917 0.6 173.0708 C10H9N2O+ 1 173.0709 -0.69 186.1023 C11H12N3+ 1 186.1026 -1.52 187.0866 C11H11N2O+ 1 187.0866 0.11 189.0894 C10H11N3O+ 1 189.0897 -1.5 199.0741 C11H9N3O+ 1 199.074 0.64 204.1133 C11H14N3O+ 1 204.1131 0.74 214.0977 C12H12N3O+ 1 214.0975 0.8 232.1083 C12H14N3O2+ 1 232.1081 1.06 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 56.0494 157691.6 48 77.0386 20587.8 6 83.0604 335460.5 102 85.0761 38807.2 11 94.0651 50016.6 15 104.0495 210722 64 111.0554 16652.7 5 145.0758 17659.7 5 146.0599 18616 5 159.0918 141620.7 43 173.0708 57605.3 17 186.1023 7931.1 2 187.0866 228170 70 189.0894 24098.8 7 199.0741 7529 2 204.1133 1403707 430 214.0977 1922202.8 589 232.1083 3255996.4 999 //