ACCESSION: MSBNK-Eawag-EQ363607
RECORD_TITLE: Varenicline; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-b33eb415c0790d4a5c46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.63
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 0.06
62.0149 C5H2+ 1 62.0151 -2.93
63.0227 C5H3+ 1 63.0229 -2.96
65.0386 C5H5+ 1 65.0386 -0.1
68.0495 C4H6N+ 1 68.0495 -0.23
75.0228 C6H3+ 1 75.0229 -1.42
76.0308 C6H4+ 1 76.0308 0.51
77.0385 C6H5+ 1 77.0386 -0.99
88.0308 C7H4+ 1 88.0308 0.44
89.0386 C7H5+ 1 89.0386 -0.19
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.81
92.0495 C6H6N+ 1 92.0495 0.48
95.0492 C6H7O+ 1 95.0491 0.83
102.0338 C7H4N+ 1 102.0338 0.14
102.0465 C8H6+ 1 102.0464 0.77
103.0542 C8H7+ 1 103.0542 -0.06
105.0449 C6H5N2+ 1 105.0447 1.48
105.0699 C8H9+ 1 105.0699 0.41
113.0385 C9H5+ 1 113.0386 -0.41
114.0465 C9H6+ 1 114.0464 0.6
115.0543 C9H7+ 1 115.0542 0.46
116.0495 C8H6N+ 1 116.0495 0.12
117.0336 C8H5O+ 1 117.0335 0.59
117.0448 C7H5N2+ 1 117.0447 0.73
117.0573 C8H7N+ 1 117.0573 -0.01
117.07 C9H9+ 1 117.0699 1.05
118.0413 C8H6O+ 1 118.0413 0.12
118.0526 C7H6N2+ 1 118.0525 0.68
119.0493 C8H7O+ 1 119.0491 1
120.0445 C7H6NO+ 1 120.0444 1.16
125.0386 C10H5+ 1 125.0386 -0.21
126.0465 C10H6+ 1 126.0464 0.54
127.0418 C9H5N+ 1 127.0417 0.86
127.0543 C10H7+ 1 127.0542 0.26
128.0495 C9H6N+ 1 128.0495 0.27
128.0621 C10H8+ 1 128.0621 0.22
129.0447 C8H5N2+ 1 129.0447 0.12
129.0572 C9H7N+ 1 129.0573 -0.78
129.0699 C10H9+ 1 129.0699 0.03
130.0406 C7H4N3+ 1 130.04 4.97
130.0652 C9H8N+ 1 130.0651 0.65
131.0496 C9H7O+ 1 131.0491 3.42
131.0604 C8H7N2+ 1 131.0604 -0.11
132.057 C9H8O+ 1 132.057 0.56
133.0647 C9H9O+ 1 133.0648 -0.46
134.0601 C8H8NO+ 1 134.06 0.59
135.0554 C7H7N2O+ 1 135.0553 0.75
139.0543 C11H7+ 1 139.0542 0.67
140.0495 C10H6N+ 1 140.0495 0.39
140.062 C11H8+ 1 140.0621 -0.44
141.0574 C10H7N+ 1 141.0573 0.7
141.0699 C11H9+ 1 141.0699 -0.05
142.0528 C9H6N2+ 1 142.0525 1.55
142.0652 C10H8N+ 1 142.0651 0.24
143.0605 C9H7N2+ 1 143.0604 0.6
144.0568 C10H8O+ 1 144.057 -0.95
145.0649 C10H9O+ 1 145.0648 0.89
146.0601 C9H8NO+ 1 146.06 0.68
147.0806 C10H11O+ 1 147.0804 1.42
152.0495 C11H6N+ 1 152.0495 -0.04
153.0574 C11H7N+ 1 153.0573 0.39
154.0652 C11H8N+ 1 154.0651 0.35
155.0604 C10H7N2+ 1 155.0604 0.16
155.0726 C11H9N+ 1 155.073 -2.39
156.0683 C10H8N2+ 1 156.0682 0.32
156.0808 C11H10N+ 1 156.0808 0.48
157.0524 C10H7NO+ 1 157.0522 1.24
157.0761 C10H9N2+ 1 157.076 0.22
159.0805 C11H11O+ 1 159.0804 0.56
160.0759 C10H10NO+ 1 160.0757 1.12
161.071 C9H9N2O+ 1 161.0709 0.38
166.0653 C12H8N+ 1 166.0651 0.81
167.0606 C11H7N2+ 1 167.0604 1.29
167.0729 C12H9N+ 1 167.073 -0.3
168.0683 C11H8N2+ 1 168.0682 0.42
169.0761 C11H9N2+ 1 169.076 0.27
170.0602 C11H8NO+ 1 170.06 0.82
170.0837 C11H10N2+ 1 170.0838 -0.82
171.0918 C11H11N2+ 1 171.0917 0.5
179.0605 C12H7N2+ 1 179.0604 0.7
180.0555 C11H6N3+ 1 180.0556 -0.69
180.0682 C12H8N2+ 1 180.0682 0.22
181.0761 C12H9N2+ 1 181.076 0.19
182.0713 C11H8N3+ 1 182.0713 0.31
182.0839 C12H10N2+ 1 182.0838 0.55
183.0918 C12H11N2+ 1 183.0917 0.63
185.0711 C11H9N2O+ 1 185.0709 0.81
192.0681 C13H8N2+ 1 192.0682 -0.62
193.0762 C13H9N2+ 1 193.076 0.65
194.084 C13H10N2+ 1 194.0838 0.83
195.0918 C13H11N2+ 1 195.0917 0.85
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
50.015 177625.3 1
51.0229 177030.4 1
53.0386 170166.2 1
62.0149 169956.4 1
63.0227 1007703.9 9
65.0386 1494333.6 13
68.0495 147061.5 1
75.0228 163118.6 1
76.0308 177785.4 1
77.0385 396775.2 3
88.0308 493491.8 4
89.0386 3181045.8 29
90.0465 4134737.5 38
91.0543 3649515.8 33
92.0495 174960.4 1
95.0492 549493.2 5
102.0338 472700.1 4
102.0465 810789.4 7
103.0542 1681247.5 15
105.0449 137998.1 1
105.0699 159079.6 1
113.0385 1671863.2 15
114.0465 13426984 123
115.0543 81279016 748
116.0495 5236162.5 48
117.0336 578399.5 5
117.0448 618171.8 5
117.0573 762962.3 7
117.07 134514.6 1
118.0413 2942576 27
118.0526 936412.6 8
119.0493 161850.6 1
120.0445 380663.8 3
125.0386 438604.3 4
126.0465 40439364 372
127.0418 211707.1 1
127.0543 2937459 27
128.0495 4181433 38
128.0621 13531627 124
129.0447 915511.8 8
129.0572 990097 9
129.0699 3576284.8 32
130.0406 121463.4 1
130.0652 744662.8 6
131.0496 126070.2 1
131.0604 150529.1 1
132.057 6241529 57
133.0647 1325241.2 12
134.0601 737951.6 6
135.0554 132798.5 1
139.0543 3649694.2 33
140.0495 7954341 73
140.062 3319584.2 30
141.0574 15318727 141
141.0699 19959720 183
142.0528 2543150.8 23
142.0652 4173237.5 38
143.0605 12938242 119
144.0568 175357.3 1
145.0649 3141345.5 28
146.0601 1347285.4 12
147.0806 624300.6 5
152.0495 1063526.4 9
153.0574 10400283 95
154.0652 4940416.5 45
155.0604 10137268 93
155.0726 889207.6 8
156.0683 1389230 12
156.0808 1185259.2 10
157.0524 604486.3 5
157.0761 2203334.5 20
159.0805 2941496 27
160.0759 186069 1
161.071 1318564.1 12
166.0653 3177620.5 29
167.0606 5330899.5 49
167.0729 3870504.5 35
168.0683 108530752 999
169.0761 32208468 296
170.0602 1251318.8 11
170.0837 730575.6 6
171.0918 2107559.5 19
179.0605 2966218.5 27
180.0555 915507.1 8
180.0682 15656433 144
181.0761 15307953 140
182.0713 428003.9 3
182.0839 7433960.5 68
183.0918 3770956.2 34
185.0711 170903.9 1
192.0681 1771991.1 16
193.0762 7920335 72
194.084 2803955.5 25
195.0918 1509987 13
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