ACCESSION: MSBNK-Eawag-EQ363603
RECORD_TITLE: Varenicline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3636

CH$NAME: Varenicline
CH$NAME: 7,8,9,10-tetrahydro-6h-6,10-methanoazepino[4,5-g]quinoxaline
CH$NAME: 7,8,9,10-tetrahydro-6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₃N₃
CH$EXACT_MASS: 211.11095
CH$SMILES: C1C2CNCC1C3=CC4=NC=CN=C4C=C23
CH$IUPAC: InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
CH$LINK: CAS 249296-44-4
CH$LINK: PUBCHEM CID:170361
CH$LINK: INCHIKEY JQSHBVHOMNKWFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 148958

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.118
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0390000000-1edd7709374595e898bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.068 C11H8N2+ 1 168.0682 -1.25
  168.0804 C12H10N+ 1 168.0808 -2.35
  169.076 C11H9N2+ 1 169.076 -0.09
  170.0841 C11H10N2+ 1 170.0838 1.53
  171.0915 C11H11N2+ 1 171.0917 -0.85
  180.0683 C12H8N2+ 1 180.0682 0.39
  181.076 C12H9N2+ 1 181.076 -0.19
  183.0917 C12H11N2+ 1 183.0917 0.25
  195.0917 C13H11N2+ 1 195.0917 0.18
  212.1182 C13H14N3+ 1 212.1182 0.03
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  168.068 2324286.5 3
  168.0804 673137.1 1
  169.076 147745664 248
  170.0841 941079.1 1
  171.0915 2997929.5 5
  180.0683 891388.1 1
  181.076 4576468 7
  183.0917 78046328 131
  195.0917 20438598 34
  212.1182 594841728 999
//