MassBank Record: EA103810



 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA103810
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-1159-9870000000-2e32a1de4150043e4100 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.08 58.0651 C3H8N+ 1 58.0651 0.07 68.0494 C4H6N+ 1 68.0495 -0.38 77.0386 C6H5+ 1 77.0386 0.56 83.0604 C4H7N2+ 1 83.0604 0.67 85.076 C4H9N2+ 1 85.076 0.3 94.0651 C6H8N+ 1 94.0651 -0.06 104.0495 C7H6N+ 1 104.0495 0.43 105.0448 C6H5N2+ 1 105.0447 0.81 111.0553 C5H7N2O+ 1 111.0553 -0.08 118.0652 C8H8N+ 1 118.0651 0.38 130.0651 C9H8N+ 1 130.0651 -0.12 145.0761 C9H9N2+ 1 145.076 0.17 146.06 C9H8NO+ 1 146.06 -0.34 158.06 C10H8NO+ 1 158.06 -0.19 159.0917 C10H11N2+ 1 159.0917 0.1 169.0762 C11H9N2+ 1 169.076 1.16 171.0551 C10H7N2O+ 1 171.0553 -1.05 172.0636 C10H8N2O+ 1 172.0631 2.76 173.0709 C10H9N2O+ 1 173.0709 -0.46 176.1187 C10H14N3+ 1 176.1182 2.53 185.071 C11H9N2O+ 1 185.0709 0.06 186.102 C11H12N3+ 1 186.1026 -3.03 187.0866 C11H11N2O+ 1 187.0866 -0.1 189.0897 C10H11N3O+ 1 189.0897 -0.02 199.0736 C11H9N3O+ 1 199.074 -2.13 204.1131 C11H14N3O+ 1 204.1131 0.06 214.0975 C12H12N3O+ 1 214.0975 0.19 232.1083 C12H14N3O2+ 1 232.1081 1.02 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 56.0495 548150.3 545 58.0651 13945.5 13 68.0494 8451.6 8 77.0386 71651.4 71 83.0604 1003656.8 999 85.076 97769.6 97 94.0651 150761.4 150 104.0495 974790.4 970 105.0448 11822.2 11 111.0553 36817.2 36 118.0652 12037.6 11 130.0651 8189.8 8 145.0761 39712.8 39 146.06 72881.8 72 158.06 21159.5 21 159.0917 197599.6 196 169.0762 7290.2 7 171.0551 7444.7 7 172.0636 5585.3 5 173.0709 69413.8 69 176.1187 6703 6 185.071 7672.2 7 186.102 6879.5 6 187.0866 216167.1 215 189.0897 54234.9 53 199.0736 18250.5 18 204.1131 507172.6 504 214.0975 813634.9 809 232.1083 273569 272 //