MassBank Record: EA103805



 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA103805
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0zgi-9700000000-9fa2f8e0fcb0ba5bf4c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0387 C4H5+ 1 53.0386 2.89 56.0495 C3H6N+ 1 56.0495 0.26 58.0651 C3H8N+ 1 58.0651 0.07 68.0494 C4H6N+ 1 68.0495 -1.26 77.0386 C6H5+ 1 77.0386 0.3 83.0605 C4H7N2+ 1 83.0604 0.91 85.0761 C4H9N2+ 1 85.076 0.53 94.0651 C6H8N+ 1 94.0651 0.15 95.0489 C6H7O+ 1 95.0491 -3.06 104.0495 C7H6N+ 1 104.0495 0.71 105.0447 C6H5N2+ 1 105.0447 -0.23 111.0548 C5H7N2O+ 1 111.0553 -4.68 118.0652 C8H8N+ 1 118.0651 0.97 128.0493 C9H6N+ 1 128.0495 -1.68 130.065 C9H8N+ 1 130.0651 -1.04 145.0761 C9H9N2+ 1 145.076 0.38 146.0599 C9H8NO+ 1 146.06 -0.82 158.0603 C10H8NO+ 1 158.06 1.39 159.0916 C10H11N2+ 1 159.0917 -0.41 171.0912 C11H11N2+ 1 171.0917 -2.72 173.0711 C10H9N2O+ 1 173.0709 0.93 187.0868 C11H11N2O+ 1 187.0866 1.18 189.0899 C10H11N3O+ 1 189.0897 1.15 199.074 C11H9N3O+ 1 199.074 -0.12 204.1133 C11H14N3O+ 1 204.1131 0.64 214.0975 C12H12N3O+ 1 214.0975 0.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 53.0387 15247.8 10 56.0495 865395 605 58.0651 27224.8 19 68.0494 18695.9 13 77.0386 221983.9 155 83.0605 1119823.2 783 85.0761 75612.6 52 94.0651 264882.2 185 95.0489 16948.7 11 104.0495 1427134 999 105.0447 58621.8 41 111.0548 18077.8 12 118.0652 29663.4 20 128.0493 10649 7 130.065 22951.1 16 145.0761 49335.9 34 146.0599 95330.8 66 158.0603 21557.1 15 159.0916 173413.6 121 171.0912 8091.3 5 173.0711 26114.3 18 187.0868 55381.9 38 189.0899 33877.6 23 199.074 19506.5 13 204.1133 75683.2 52 214.0975 112394.3 78 //