ACCESSION: MSBNK-Athens_Univ-AU227504
RECORD_TITLE: trans-3-Hydroxycotinine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 2.945 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$FOCUSED_ION: BASE_PEAK 193.0964
MS$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$SPLASH: splash10-001i-0900000000-cb8b8626a41af4469eb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0566 C8H7N+ 1 117.0573 -5.84
  118.0639 C8H8N+ 1 118.0651 -10.26
  130.0636 C9H8N+ 1 130.0651 -12.11
  131.0601 C8H7N2+ 1 131.0604 -2.43
  132.0676 C8H8N2+ 1 132.0682 -4.38
  133.0749 C8H9N2+ 1 133.076 -8.81
  134.0458 C7H6N2O+ 1 134.0475 -12.44
  134.0591 C8H8NO+ 1 134.06 -7.16
  136.0385 C7H6NO2+ 1 136.0393 -6.01
  136.0739 C8H10NO+ 1 136.0757 -13.48
  146.0598 C9H8NO+ 1 146.06 -1.83
  147.0918 C9H11N2+ 1 147.0917 0.76
  149.0701 C8H9N2O+ 1 149.0709 -5.32
  193.0958 C10H13N2O2+ 1 193.0972 -6.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  117.0566 796 154
  118.0639 1888 366
  130.0636 312 60
  131.0601 756 146
  132.0676 568 110
  133.0749 896 174
  134.0458 316 61
  134.0591 5144 999
  136.0385 856 166
  136.0739 760 147
  146.0598 340 66
  147.0918 528 102
  149.0701 1196 232
  193.0958 1112 215
//