ACCESSION: MSBNK-Eawag-EA084504
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-9410000000-fb7201e1d269c812e1d5
PK$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
  68.0495 C4H6N+ 1 68.0495 0.51
  83.0604 C4H7N2+ 1 83.0604 0.18
  85.076 C4H9N2+ 1 85.076 -0.17
  94.0651 C6H8N+ 1 94.0651 -0.17
  104.0495 C7H6N+ 1 104.0495 0.23
  111.0553 C5H7N2O+ 1 111.0553 -0.17
  118.0649 C8H8N+ 1 118.0651 -1.83
  128.0498 C9H6N+ 1 128.0495 2.3
  130.0652 C9H8N+ 1 130.0651 0.34
  145.0762 C9H9N2+ 1 145.076 0.86
  146.0599 C9H8NO+ 1 146.06 -0.89
  158.0601 C10H8NO+ 1 158.06 0.19
  159.0916 C10H11N2+ 1 159.0917 -0.22
  169.0762 C11H9N2+ 1 169.076 0.92
  173.0708 C10H9N2O+ 1 173.0709 -0.86
  187.0865 C11H11N2O+ 1 187.0866 -0.37
  189.0896 C10H11N3O+ 1 189.0897 -0.6
  204.1133 C11H14N3O+ 1 204.1131 0.64
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.0495 2213712.9 999
  58.0651 56762.6 25
  68.0495 39126.8 17
  83.0604 558086.2 251
  85.076 385426.4 173
  94.0651 773341.8 348
  104.0495 141991.1 64
  111.0553 74338.5 33
  118.0649 70906.1 31
  128.0498 22957.7 10
  130.0652 29074.7 13
  145.0762 110350.6 49
  146.0599 322336.5 145
  158.0601 81145.6 36
  159.0916 651216.5 293
  169.0762 13773.5 6
  173.0708 133568.4 60
  187.0865 383952.8 173
  189.0896 187080.8 84
  204.1133 782456.7 353
//