ACCESSION: MSBNK-UFZ-UA008002
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 80

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: Cc1c(c(=O)n(n1C)c2ccccc2)N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 204.1128
MS$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 2.5.0

PK$SPLASH: splash10-0006-9400000000-88e1057f0521c785b5d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.21
  83.0604 C4H7N2+ 1 83.0604 0.38
  85.076 C4H9N2+ 1 85.076 0.27
  91.0543 C7H7+ 1 91.0542 1.13
  94.0652 C6H8N+ 1 94.0651 0.31
  95.0491 C6H7O+ 1 95.0491 -0.96
  103.0546 C8H7+ 1 103.0542 3.59
  104.0495 C7H6N+ 1 104.0495 0.27
  105.0447 C6H5N2+ 1 105.0447 0.22
  115.0542 C9H7+ 1 115.0542 -0.28
  117.0574 C8H7N+ 1 117.0573 1.11
  118.0651 C8H8N+ 1 118.0651 -0.26
  128.0495 C9H6N+ 1 128.0495 0.07
  130.0651 C9H8N+ 1 130.0651 -0.54
  132.0443 C8H6NO+ 1 132.0444 -0.85
  132.0809 C9H10N+ 1 132.0808 0.7
  144.0676 C9H8N2+ 1 144.0682 -4.33
  145.0761 C9H9N2+ 1 145.076 0.2
  146.0601 C9H8NO+ 1 146.06 0.42
  159.0918 C10H11N2+ 1 159.0917 1.04
  160.087 C9H10N3+ 1 160.0869 0.47
  188.0821 C10H10N3O+ 1 188.0818 1.44
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.0386 26699.1 289
  83.0604 32687.8 353
  85.076 3358.7 36
  91.0543 2532.1 27
  94.0652 92253.8 999
  95.0491 1719 18
  103.0546 1306.6 14
  104.0495 17412.5 188
  105.0447 4216.8 45
  115.0542 1378.8 14
  117.0574 1915.8 20
  118.0651 7025.4 76
  128.0495 11580.1 125
  130.0651 7251.1 78
  132.0443 1463.4 15
  132.0809 9187.2 99
  144.0676 1285.1 13
  145.0761 5118.9 55
  146.0601 6291.8 68
  159.0918 6788 73
  160.087 3002.7 32
  188.0821 2182.8 23
//