ACCESSION: MSBNK-Eawag-EA103809
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 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
//