ACCESSION: MSBNK-Athens_Univ-AU227003
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2270

CH$NAME: 4-Aminoantipyrine
CH$NAME: O-Desmethyltramadol
CH$NAME: 3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1728790
CH$SMILES: CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O)O
CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1
CH$LINK: CAS 80456-81-1
CH$LINK: PUBCHEM CID:9838803
CH$LINK: INCHIKEY UWJUQVWARXYRCG-HIFRSBDPSA-N
CH$LINK: CHEMSPIDER 8014523

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.941 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 250.18
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-000t-0910000000-e61d1a45f61e0989fe1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.064 C8H9O+ 1 121.0648 -6.42
  131.0485 C9H7O+ 1 131.0491 -4.85
  133.0628 C9H9O+ 1 133.0648 -14.98
  145.0635 C10H9O+ 1 145.0648 -8.78
  158.074 C11H10O+ 1 158.0726 8.98
  159.0777 C11H11O+ 1 159.0804 -17.29
  187.1098 C13H15O+ 1 187.1117 -10.62
  232.1697 C15H22NO+ 1 232.1696 0.3
  250.1782 C15H24NO2+ 1 250.1802 -7.73
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.064 380 100
  131.0485 516 136
  133.0628 912 241
  145.0635 3776 999
  158.074 316 83
  159.0777 1368 361
  187.1098 1368 361
  232.1697 928 245
  250.1782 340 89
//