ACCESSION: MSBNK-Eawag-EA084506
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-f3e23212a24407e14793
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  58.0651 C3H8N+ 1 58.0651 -0.1
  68.0494 C4H6N+ 1 68.0495 -0.82
  77.0386 C6H5+ 1 77.0386 0.69
  83.0604 C4H7N2+ 1 83.0604 0.18
  85.0761 C4H9N2+ 1 85.076 0.41
  94.0652 C6H8N+ 1 94.0651 0.26
  104.0495 C7H6N+ 1 104.0495 -0.05
  105.0448 C6H5N2+ 1 105.0447 0.34
  118.065 C8H8N+ 1 118.0651 -0.9
  128.0495 C9H6N+ 1 128.0495 -0.12
  130.0651 C9H8N+ 1 130.0651 -0.35
  132.0442 C8H6NO+ 1 132.0444 -1.74
  132.0809 C9H10N+ 1 132.0808 1.02
  145.0759 C9H9N2+ 1 145.076 -0.58
  146.0599 C9H8NO+ 1 146.06 -0.69
  159.0917 C10H11N2+ 1 159.0917 -0.09
  160.0868 C9H10N3+ 1 160.0869 -0.9
  188.0826 C10H10N3O+ 1 188.0818 4.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0495 2064607.1 999
  58.0651 94260.5 45
  68.0494 34771.1 16
  77.0386 91223.9 44
  83.0604 240204.3 116
  85.0761 62429.6 30
  94.0652 767960.8 371
  104.0495 157356.7 76
  105.0448 25195.3 12
  118.065 61765.3 29
  128.0495 82563.8 39
  130.0651 50250.3 24
  132.0442 31532.7 15
  132.0809 78234.9 37
  145.0759 58291.2 28
  146.0599 104565.4 50
  159.0917 111950.7 54
  160.0868 20299.2 9
  188.0826 23607.1 11
//