ACCESSION: MSBNK-Eawag-EQ363604
RECORD_TITLE: Varenicline; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-02u0-0940000000-30f2eaf78cdc35a6ce36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.8
115.054 C9H7+ 1 115.0542 -1.62
141.0698 C11H9+ 1 141.0699 -0.47
143.0604 C9H7N2+ 1 143.0604 0.04
154.0652 C11H8N+ 1 154.0651 0.35
156.0806 C11H10N+ 1 156.0808 -0.87
157.076 C10H9N2+ 1 157.076 0.03
159.0805 C11H11O+ 1 159.0804 0.31
167.0601 C11H7N2+ 1 167.0604 -1.82
167.0725 C12H9N+ 1 167.073 -2.94
168.0683 C11H8N2+ 1 168.0682 0.48
168.0803 C12H10N+ 1 168.0808 -2.89
169.076 C11H9N2+ 1 169.076 0.09
170.084 C11H10N2+ 1 170.0838 0.71
171.0917 C11H11N2+ 1 171.0917 -0.03
180.0683 C12H8N2+ 1 180.0682 0.34
181.076 C12H9N2+ 1 181.076 0.08
182.0841 C12H10N2+ 1 182.0838 1.54
183.0917 C12H11N2+ 1 183.0917 0.3
193.0757 C13H9N2+ 1 193.076 -1.63
194.084 C13H10N2+ 1 194.0838 0.77
195.0918 C13H11N2+ 1 195.0917 0.49
212.1183 C13H14N3+ 1 212.1182 0.45
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
68.0495 222451.2 1
115.054 246377.5 1
141.0698 1242477.5 6
143.0604 636966.3 3
154.0652 412416.6 2
156.0806 963301.1 4
157.076 467267.3 2
159.0805 632964.6 3
167.0601 638425.1 3
167.0725 223149.1 1
168.0683 23998240 118
168.0803 7354382.5 36
169.076 194341408 962
170.084 2542740.8 12
171.0917 7601785.5 37
180.0683 6800284 33
181.076 8521954 42
182.0841 1730220.2 8
183.0917 134948064 668
193.0757 1009208.2 4
194.084 953513.1 4
195.0918 49952264 247
212.1183 201653680 999
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