ACCESSION: MSBNK-Eawag-EQ363605
RECORD_TITLE: Varenicline; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0159-0900000000-bb2dbdcc45d66897bbdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -0.52
114.0463 C9H6+ 1 114.0464 -0.54
115.0542 C9H7+ 1 115.0542 0.12
118.0524 C7H6N2+ 1 118.0525 -1.18
126.0462 C10H6+ 1 126.0464 -1.76
128.0494 C9H6N+ 1 128.0495 -0.59
128.062 C10H8+ 1 128.0621 -0.09
129.0698 C10H9+ 1 129.0699 -0.75
140.0495 C10H6N+ 1 140.0495 -0.04
141.0699 C11H9+ 1 141.0699 -0.19
142.0653 C10H8N+ 1 142.0651 0.95
143.0604 C9H7N2+ 1 143.0604 0.46
145.0759 C9H9N2+ 1 145.076 -1.07
146.06 C9H8NO+ 1 146.06 -0.14
147.0803 C10H11O+ 1 147.0804 -0.83
153.0573 C11H7N+ 1 153.0573 0.13
154.0652 C11H8N+ 1 154.0651 0.61
155.0605 C10H7N2+ 1 155.0604 0.49
155.0728 C11H9N+ 1 155.073 -0.84
156.0684 C10H8N2+ 1 156.0682 0.96
156.0808 C11H10N+ 1 156.0808 -0.04
157.076 C10H9N2+ 1 157.076 0.03
159.0805 C11H11O+ 1 159.0804 0.49
160.0758 C10H10NO+ 1 160.0757 0.81
161.0708 C9H9N2O+ 1 161.0709 -0.93
166.0652 C12H8N+ 1 166.0651 0.27
167.0605 C11H7N2+ 1 167.0604 0.81
167.0729 C12H9N+ 1 167.073 -0.3
168.0683 C11H8N2+ 1 168.0682 0.48
169.076 C11H9N2+ 1 169.076 -0.03
170.0839 C11H10N2+ 1 170.0838 0.3
171.0916 C11H11N2+ 1 171.0917 -0.14
179.0606 C12H7N2+ 1 179.0604 1.04
180.0682 C12H8N2+ 1 180.0682 0.22
181.0761 C12H9N2+ 1 181.076 0.36
182.084 C12H10N2+ 1 182.0838 0.61
183.0917 C12H11N2+ 1 183.0917 0.25
185.071 C11H9N2O+ 1 185.0709 0.17
193.0761 C13H9N2+ 1 193.076 0.29
194.084 C13H10N2+ 1 194.0838 0.62
195.0917 C13H11N2+ 1 195.0917 0.39
212.1183 C13H14N3+ 1 212.1182 0.5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
68.0494 598692.8 3
114.0463 213453.9 1
115.0542 3611682.2 23
118.0524 184031 1
126.0462 764703.9 5
128.0494 519624.8 3
128.062 486073 3
129.0698 1259582.2 8
140.0495 398881.1 2
141.0699 8066139 52
142.0653 1683147 11
143.0604 3195803 20
145.0759 655024.2 4
146.06 160764.8 1
147.0803 171079.9 1
153.0573 1671179.9 10
154.0652 2075268.9 13
155.0605 1340922.8 8
155.0728 693309.1 4
156.0684 232663.8 1
156.0808 2773051.2 18
157.076 1809637.9 11
159.0805 3435591.8 22
160.0758 398883.6 2
161.0708 220303.1 1
166.0652 1269414.8 8
167.0605 1774179.2 11
167.0729 2280392 14
168.0683 78909832 517
169.076 152283216 999
170.0839 3147943.2 20
171.0916 8783934 57
179.0606 812775.4 5
180.0682 21648346 142
181.0761 12374269 81
182.084 6538028.5 42
183.0917 107824920 707
185.071 181075.2 1
193.0761 2122752 13
194.084 3581302.2 23
195.0917 47353140 310
212.1183 42109592 276
//
