ACCESSION: MSBNK-Eawag-EA084509
RECORD_TITLE: 4-Aminoantipyrine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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$SPLASH: splash10-0udi-4590000000-9aa3cb777471d5f16af2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.61
  58.0651 C3H8N+ 1 58.0651 -0.27
  68.0496 C4H6N+ 1 68.0495 2.42
  83.0604 C4H7N2+ 1 83.0604 0.67
  85.0761 C4H9N2+ 1 85.076 0.65
  94.0652 C6H8N+ 1 94.0651 0.47
  104.0494 C7H6N+ 1 104.0495 -0.25
  111.0554 C5H7N2O+ 1 111.0553 0.82
  118.0652 C8H8N+ 1 118.0651 0.29
  145.0761 C9H9N2+ 1 145.076 0.24
  146.0601 C9H8NO+ 1 146.06 0.27
  158.0601 C10H8NO+ 1 158.06 0.63
  159.0918 C10H11N2+ 1 159.0917 0.66
  173.071 C10H9N2O+ 1 173.0709 0.29
  176.1183 C10H14N3+ 1 176.1182 0.66
  187.0867 C11H11N2O+ 1 187.0866 0.38
  189.0898 C10H11N3O+ 1 189.0897 0.62
  204.1134 C11H14N3O+ 1 204.1131 1.28
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 1232391.7 246
  58.0651 26353 5
  68.0496 16011.2 3
  83.0604 592174.1 118
  85.0761 282928.2 56
  94.0652 428573.5 85
  104.0494 27922.3 5
  111.0554 107396.2 21
  118.0652 43370.3 8
  145.0761 89248.1 17
  146.0601 168114.4 33
  158.0601 54992.8 11
  159.0918 896665.7 179
  173.071 255326 51
  176.1183 28672.6 5
  187.0867 928362.6 185
  189.0898 184820.7 36
  204.1134 4993127.4 999
//