ACCESSION: MSBNK-Eawag-EA084502
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 15%; 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 845

CH$NAME: 4-Aminoantipyrine
CH$NAME: 4-amino-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O
CH$EXACT_MASS: 203.1059
CH$SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
CH$LINK: CAS 83-07-8
CH$LINK: PUBCHEM CID:2151
CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2066
CH$LINK: COMPTOX DTXSID8048860

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 2.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1138
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131
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$SPLASH: splash10-0udi-0190000000-77d440881173d9463ec4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.6
  83.0603 C4H7N2+ 1 83.0604 -1.02
  85.0759 C4H9N2+ 1 85.076 -1.47
  94.0652 C6H8N+ 1 94.0651 0.68
  111.0552 C5H7N2O+ 1 111.0553 -1.16
  145.0763 C9H9N2+ 1 145.076 1.62
  159.0916 C10H11N2+ 1 159.0917 -0.53
  173.071 C10H9N2O+ 1 173.0709 0.18
  176.1187 C10H14N3+ 1 176.1182 2.53
  187.0866 C11H11N2O+ 1 187.0866 0.06
  189.0889 C10H11N3O+ 1 189.0897 -3.98
  204.1134 C11H14N3O+ 1 204.1131 1.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0493 277149.7 27
  83.0603 80672.8 8
  85.0759 40741.5 4
  94.0652 55245.2 5
  111.0552 63478.7 6
  145.0763 19201.3 1
  159.0916 364420.9 36
  173.071 145189.9 14
  176.1187 18276.6 1
  187.0866 513920.1 51
  189.0889 56655.8 5
  204.1134 9936433.7 999
//