ACCESSION: MSBNK-Eawag-EA103814
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-0ik9-0090000000-0a548128033d54e05125
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  83.0604 C4H7N2+ 1 83.0604 0.55
  85.0761 C4H9N2+ 1 85.076 1.24
  94.0651 C6H8N+ 1 94.0651 0.05
  104.0494 C7H6N+ 1 104.0495 -0.73
  111.0553 C5H7N2O+ 1 111.0553 0.46
  145.076 C9H9N2+ 1 145.076 -0.45
  146.06 C9H8NO+ 1 146.06 -0.21
  159.0917 C10H11N2+ 1 159.0917 0.22
  173.071 C10H9N2O+ 1 173.0709 0.24
  176.1183 C10H14N3+ 1 176.1182 0.6
  187.0866 C11H11N2O+ 1 187.0866 0.27
  189.0898 C10H11N3O+ 1 189.0897 0.51
  199.0739 C11H9N3O+ 1 199.074 -0.67
  204.1133 C11H14N3O+ 1 204.1131 0.89
  214.0976 C12H12N3O+ 1 214.0975 0.71
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 16537.4 6
  83.0604 17123.3 6
  85.0761 6655.1 2
  94.0651 19451.1 7
  104.0494 9093 3
  111.0553 10083.4 3
  145.076 6737.5 2
  146.06 6139.1 2
  159.0917 162606.3 60
  173.071 65295.2 24
  176.1183 7852 2
  187.0866 250321 93
  189.0898 16688.7 6
  199.0739 4122.8 1
  204.1133 2463225.1 920
  214.0976 2673343.5 999
//