ACCESSION: MSBNK-Athens_Univ-AU227505
RECORD_TITLE: trans-3-Hydroxycotinine; LC-ESI-QTOF; MS2; CE: 50 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 2275

CH$NAME: trans-3-Hydroxycotinine
CH$NAME: Hydroxycotinine
CH$NAME: (3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₂O₂
CH$EXACT_MASS: 192.0898776
CH$SMILES: CN1[C@@H](C[C@H](C1=O)O)c2cccnc2
CH$IUPAC: InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1
CH$LINK: CAS 34834-67-8
CH$LINK: CHEBI 71182
CH$LINK: PUBCHEM CID:107963
CH$LINK: INCHIKEY XOKCJXZZNAUIQN-DTWKUNHWSA-N
CH$LINK: CHEMSPIDER 97080
CH$LINK: COMPTOX DTXSID30873224

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 2.905 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$FOCUSED_ION: BASE_PEAK 193.0963
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0972
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$SPLASH: splash10-0159-0900000000-db9e3da8516d8c40b1a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0571 C8H7N+ 1 117.0573 -1.77
  118.0648 C8H8N+ 1 118.0651 -2.9
  131.059 C8H7N2+ 1 131.0604 -10.36
  133.0759 C8H9N2+ 1 133.076 -0.73
  134.058 C8H8NO+ 1 134.06 -15.54
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  117.0571 912 999
  118.0648 860 942
  131.059 544 595
  133.0759 312 341
  134.058 676 740
//