ACCESSION: MSBNK-UFZ-UF408304
RECORD_TITLE: 4-Aminoantipyrin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4083

CH$NAME: 4-Aminoantipyrin
CH$NAME: 4-Aminoantipyrine
CH$NAME: 4-Amino-1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O
CH$EXACT_MASS: 203.1059
CH$SMILES: CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1
CH$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: CHEBI 59026
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.553 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-052r-0900000000-aa12a63c63e3392176cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.37
  83.0604 C4H7N2+ 1 83.0604 0
  85.0761 C4H9N2+ 1 85.076 0.58
  94.0652 C6H8N+ 1 94.0651 0.59
  111.0553 C5H7N2O+ 1 111.0553 -0.29
  118.0651 C8H8N+ 1 118.0651 -0.27
  131.0598 C8H7N2+ 1 131.0604 -4.51
  145.0761 C9H9N2+ 1 145.076 0.63
  146.0602 C9H8NO+ 1 146.06 0.85
  158.0604 C10H8NO+ 1 158.06 2.44
  159.0917 C10H11N2+ 1 159.0917 0.14
  173.071 C10H9N2O+ 1 173.0709 0.57
  176.1182 C10H14N3+ 1 176.1182 -0.17
  187.0866 C11H11N2O+ 1 187.0866 0.06
  189.0898 C10H11N3O+ 1 189.0897 0.82
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0493 13439.6 52
  83.0604 11486.3 44
  85.0761 8753.7 34
  94.0652 12640.1 49
  111.0553 17244.3 67
  118.0651 2828.3 11
  131.0598 1581.4 6
  145.0761 8203.4 32
  146.0602 12111.9 47
  158.0604 5890.2 23
  159.0917 196437.3 769
  173.071 84021.1 328
  176.1182 7280.7 28
  187.0866 255184.7 999
  189.0898 25438.2 99
//