ACCESSION: MSBNK-Athens_Univ-AU227502
RECORD_TITLE: trans-3-Hydroxycotinine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 2.946 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$SPLASH: splash10-0006-0900000000-6ada28612c330a59ed30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0643 C8H8N+ 1 118.0651 -7.02
  133.075 C8H9N2+ 1 133.076 -7.34
  134.059 C8H8NO+ 1 134.06 -8.02
  135.0625 C7[13]CH8NO+ 1 135.0639 -10.86
  136.038 C7H6NO2+ 1 136.0393 -9.32
  136.0745 C8H10NO+ 1 136.0757 -8.95
  146.0592 C9H8NO+ 1 146.06 -5.59
  147.0902 C9H11N2+ 1 147.0917 -9.74
  149.0697 C8H9N2O+ 1 149.0709 -8.62
  150.0732 C7[13]CH9N2O+ 1 150.0748 -11.18
  162.0544 C9H8NO2+ 1 162.055 -3.15
  175.0848 C10H11N2O+ 1 175.0866 -10.49
  193.0964 C10H13N2O2+ 1 193.0972 -3.74
  194.0994 C9[13]CH13N2O2+ 1 194.1011 -8.59
  195.1018 C8[13]C2H13N2O2+ 1 195.1044 -13.14
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  118.0643 4192 14
  133.075 1500 5
  134.059 68064 232
  135.0625 5080 17
  136.038 6668 22
  136.0745 3528 12
  146.0592 1652 5
  147.0902 1716 5
  149.0697 14580 49
  150.0732 1472 5
  162.0544 1972 6
  175.0848 4736 16
  193.0964 291832 999
  194.0994 25716 88
  195.1018 2344 8
//