ACCESSION: MSBNK-UFZ-UF408301
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 HCD
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$SPLASH: splash10-052o-8900000000-4ce6966a10e37211dd14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0604 C4H7N2+ 1 83.0604 0.82
  85.0761 C4H9N2+ 1 85.076 0.67
  94.0652 C6H8N+ 1 94.0651 0.67
  104.0496 C7H6N+ 1 104.0495 0.74
  111.0552 C5H7N2O+ 1 111.0553 -0.77
  118.0652 C8H8N+ 1 118.0651 0.5
  128.049 C9H6N+ 1 128.0495 -3.61
  130.0653 C9H8N+ 1 130.0651 1.21
  145.0762 C9H9N2+ 1 145.076 0.95
  146.0601 C9H8NO+ 1 146.06 0.74
  158.06 C10H8NO+ 1 158.06 -0.46
  159.0918 C10H11N2+ 1 159.0917 0.81
  187.0869 C11H11N2O+ 1 187.0866 1.52
  189.0897 C10H11N3O+ 1 189.0897 0.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  83.0604 17471 441
  85.0761 10012.1 253
  94.0652 39500 999
  104.0496 12553.7 317
  111.0552 2982.1 75
  118.0652 3555.8 89
  128.049 1947.2 49
  130.0653 3415.2 86
  145.0762 4014.4 101
  146.0601 12001.3 303
  158.06 2041.9 51
  159.0918 19789.3 500
  187.0869 5631.6 142
  189.0897 5792.3 146
//