ACCESSION: MSBNK-Eawag-EA084514
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-052r-0900000000-a81227ece59ef204585b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  83.0604 C4H7N2+ 1 83.0604 0.43
  85.076 C4H9N2+ 1 85.076 0.3
  94.0651 C6H8N+ 1 94.0651 0.15
  111.0553 C5H7N2O+ 1 111.0553 0.46
  118.0652 C8H8N+ 1 118.0651 0.71
  121.0762 C7H9N2+ 1 121.076 1.45
  130.0654 C9H8N+ 1 130.0651 1.88
  131.0605 C8H7N2+ 1 131.0604 0.65
  132.0444 C8H6NO+ 1 132.0444 -0.3
  145.0761 C9H9N2+ 1 145.076 0.24
  146.0601 C9H8NO+ 1 146.06 0.2
  158.0601 C10H8NO+ 1 158.06 0.31
  159.0918 C10H11N2+ 1 159.0917 0.79
  169.0759 C11H9N2+ 1 169.076 -1.03
  173.0711 C10H9N2O+ 1 173.0709 0.64
  176.1182 C10H14N3+ 1 176.1182 -0.08
  185.0709 C11H9N2O+ 1 185.0709 -0.27
  186.1026 C11H12N3+ 1 186.1026 -0.13
  187.0867 C11H11N2O+ 1 187.0866 0.64
  189.0897 C10H11N3O+ 1 189.0897 -0.02
  204.1129 C11H14N3O+ 1 204.1131 -1.07
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0495 196508.3 60
  83.0604 148738.1 46
  85.076 162189.6 50
  94.0651 197762.4 61
  111.0553 257908.3 79
  118.0652 19322.6 5
  121.0762 4326.9 1
  130.0654 4498.4 1
  131.0605 20383 6
  132.0444 8234.2 2
  145.0761 149848.4 46
  146.0601 168814.1 52
  158.0601 81354.3 25
  159.0918 2469293.2 764
  169.0759 10458.1 3
  173.0711 1077159.2 333
  176.1182 102533.1 31
  185.0709 4569.5 1
  186.1026 15978.3 4
  187.0867 3227764.2 999
  189.0897 334057.2 103
  204.1129 13393.7 4
//