ACCESSION: MSBNK-Eawag-EA084505
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-9300000000-16cdbb714abe2cc0ba3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  58.0652 C3H8N+ 1 58.0651 0.42
  68.0495 C4H6N+ 1 68.0495 1.09
  77.0385 C6H5+ 1 77.0386 -0.99
  83.0605 C4H7N2+ 1 83.0604 1.15
  85.0761 C4H9N2+ 1 85.076 0.65
  94.0652 C6H8N+ 1 94.0651 0.9
  104.0495 C7H6N+ 1 104.0495 0.14
  111.0554 C5H7N2O+ 1 111.0553 0.82
  118.0652 C8H8N+ 1 118.0651 0.54
  128.0499 C9H6N+ 1 128.0495 3.39
  130.0652 C9H8N+ 1 130.0651 0.96
  132.0443 C8H6NO+ 1 132.0444 -0.38
  132.0809 C9H10N+ 1 132.0808 0.79
  142.0648 C10H8N+ 1 142.0651 -2.5
  145.0763 C9H9N2+ 1 145.076 1.69
  146.0602 C9H8NO+ 1 146.06 1.16
  158.0596 C10H8NO+ 1 158.06 -2.72
  159.0918 C10H11N2+ 1 159.0917 0.66
  160.0865 C9H10N3+ 1 160.0869 -2.65
  173.0713 C10H9N2O+ 1 173.0709 2.32
  187.0871 C11H11N2O+ 1 187.0866 2.62
  188.0823 C10H10N3O+ 1 188.0818 2.67
  189.0904 C10H11N3O+ 1 189.0897 3.74
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0495 2096494.7 999
  58.0652 90256.1 43
  68.0495 44420.6 21
  77.0385 41648.4 19
  83.0605 359350.8 171
  85.0761 166624.7 79
  94.0652 795077.3 378
  104.0495 208758.1 99
  111.0554 35402 16
  118.0652 64010.3 30
  128.0499 42767.6 20
  130.0652 40944.7 19
  132.0443 28474.5 13
  132.0809 38385.6 18
  142.0648 21250.1 10
  145.0763 75398.4 35
  146.0602 224011 106
  158.0596 39846.7 18
  159.0918 297095.7 141
  160.0865 14919.3 7
  173.0713 28944.2 13
  187.0871 75369.9 35
  188.0823 13805.6 6
  189.0904 85879.7 40
//