ACCESSION: MSBNK-Eawag-EA084501
RECORD_TITLE: 4-Aminoantipyrine; 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 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 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 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$SPLASH: splash10-052r-0900000000-03c56b6ecf75f8539d21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  83.0605 C4H7N2+ 1 83.0604 1.87
  85.0762 C4H9N2+ 1 85.076 2.06
  94.0653 C6H8N+ 1 94.0651 1.32
  111.0554 C5H7N2O+ 1 111.0553 1.36
  118.0653 C8H8N+ 1 118.0651 1.05
  121.0766 C7H9N2+ 1 121.076 5
  131.0598 C8H7N2+ 1 131.0604 -4.46
  145.0762 C9H9N2+ 1 145.076 1.28
  146.0602 C9H8NO+ 1 146.06 1.3
  158.0604 C10H8NO+ 1 158.06 2.4
  159.0919 C10H11N2+ 1 159.0917 1.6
  169.0757 C11H9N2+ 1 169.076 -2.04
  173.0712 C10H9N2O+ 1 173.0709 1.51
  176.1183 C10H14N3+ 1 176.1182 0.6
  186.1032 C11H12N3+ 1 186.1026 3.15
  187.087 C11H11N2O+ 1 187.0866 1.98
  189.0898 C10H11N3O+ 1 189.0897 0.83
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 347545.9 70
  83.0605 220395.7 44
  85.0762 206137.7 41
  94.0653 337221.3 68
  111.0554 393143.9 79
  118.0653 41238.6 8
  121.0766 18529.8 3
  131.0598 26241.8 5
  145.0762 214094.2 43
  146.0602 222765.4 45
  158.0604 118159.3 23
  159.0919 3570134.3 724
  169.0757 24579.4 4
  173.0712 1580989.5 320
  176.1183 157911.1 32
  186.1032 21713.1 4
  187.087 4921165 999
  189.0898 471676.5 95
//