ACCESSION: MSBNK-Eawag-EA103801
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 65525
CH$LINK: COMPTOX DTXSID10168241

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
//