ACCESSION: MSBNK-Eawag-EQ363608
RECORD_TITLE: Varenicline; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-016r-1900000000-f25860b0a97ae08e8c92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.83
51.0229 C4H3+ 1 51.0229 -0.52
52.0183 C3H2N+ 1 52.0182 1.82
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.25
61.0072 C5H+ 1 61.0073 -0.43
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.1
64.018 C4H2N+ 1 64.0182 -2.12
64.0306 C5H4+ 1 64.0308 -1.59
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.18
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.47
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -0.73
78.0339 C5H4N+ 1 78.0338 1.47
78.0464 C6H6+ 1 78.0464 0.62
86.015 C7H2+ 1 86.0151 -0.83
87.0229 C7H3+ 1 87.0229 0.15
88.0307 C7H4+ 1 88.0308 -0.02
89.0386 C7H5+ 1 89.0386 0.04
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 0.43
91.0543 C7H7+ 1 91.0542 0.37
92.0256 C6H4O+ 1 92.0257 -0.61
92.0494 C6H6N+ 1 92.0495 -0.5
95.0492 C6H7O+ 1 95.0491 0.41
98.0151 C8H2+ 1 98.0151 -0.53
99.0229 C8H3+ 1 99.0229 0.24
100.0307 C8H4+ 1 100.0308 -0.42
101.0385 C8H5+ 1 101.0386 -0.46
102.0339 C7H4N+ 1 102.0338 0.73
102.0464 C8H6+ 1 102.0464 0.28
103.0416 C7H5N+ 1 103.0417 -0.1
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -1.02
105.0448 C6H5N2+ 1 105.0447 0.34
113.0386 C9H5+ 1 113.0386 -0.06
114.0465 C9H6+ 1 114.0464 0.51
115.0543 C9H7+ 1 115.0542 0.29
116.0495 C8H6N+ 1 116.0495 -0.05
117.0335 C8H5O+ 1 117.0335 -0.1
117.0447 C7H5N2+ 1 117.0447 -0.64
117.0573 C8H7N+ 1 117.0573 -0.09
117.0697 C9H9+ 1 117.0699 -1.34
118.0413 C8H6O+ 1 118.0413 0.12
119.0491 C8H7O+ 1 119.0491 0.07
120.0444 C7H6NO+ 1 120.0444 0.33
125.0387 C10H5+ 1 125.0386 0.67
126.0464 C10H6+ 1 126.0464 0.3
127.0416 C9H5N+ 1 127.0417 -0.32
127.0542 C10H7+ 1 127.0542 0.03
128.0495 C9H6N+ 1 128.0495 0.03
128.062 C10H8+ 1 128.0621 -0.01
129.0447 C8H5N2+ 1 129.0447 -0.11
129.0574 C9H7N+ 1 129.0573 0.46
129.0697 C10H9+ 1 129.0699 -1.6
130.0402 C7H4N3+ 1 130.04 2.13
130.0651 C9H8N+ 1 130.0651 0.19
131.0492 C9H7O+ 1 131.0491 0.3
131.0603 C8H7N2+ 1 131.0604 -0.8
132.057 C9H8O+ 1 132.057 0.18
133.0522 C8H7NO+ 1 133.0522 -0.34
133.0647 C9H9O+ 1 133.0648 -0.46
134.0601 C8H8NO+ 1 134.06 0.59
135.0552 C7H7N2O+ 1 135.0553 -0.36
138.0339 C10H4N+ 1 138.0338 0.76
139.0543 C11H7+ 1 139.0542 0.31
140.0495 C10H6N+ 1 140.0495 0.17
140.0618 C11H8+ 1 140.0621 -2.08
141.0573 C10H7N+ 1 141.0573 0.07
141.0697 C11H9+ 1 141.0699 -1.04
142.0526 C9H6N2+ 1 142.0525 0.14
142.0651 C10H8N+ 1 142.0651 -0.11
143.0605 C9H7N2+ 1 143.0604 0.6
144.0569 C10H8O+ 1 144.057 -0.74
145.0648 C10H9O+ 1 145.0648 -0.01
146.06 C9H8NO+ 1 146.06 -0.14
151.0418 C11H5N+ 1 151.0417 1.12
152.0495 C11H6N+ 1 152.0495 0.29
153.0573 C11H7N+ 1 153.0573 -0.13
154.0651 C11H8N+ 1 154.0651 0.03
155.0604 C10H7N2+ 1 155.0604 0.1
156.0681 C10H8N2+ 1 156.0682 -0.89
157.0523 C10H7NO+ 1 157.0522 0.73
157.0758 C10H9N2+ 1 157.076 -1.24
159.0804 C11H11O+ 1 159.0804 -0.39
161.0709 C9H9N2O+ 1 161.0709 -0.31
164.0495 C12H6N+ 1 164.0495 -0.16
165.0574 C12H7N+ 1 165.0573 0.6
166.0526 C11H6N2+ 1 166.0525 0.42
166.0651 C12H8N+ 1 166.0651 -0.4
167.0604 C11H7N2+ 1 167.0604 0.39
167.0722 C12H9N+ 1 167.073 -4.55
168.0682 C11H8N2+ 1 168.0682 0.24
169.076 C11H9N2+ 1 169.076 0.09
170.0601 C11H8NO+ 1 170.06 0.23
170.0839 C11H10N2+ 1 170.0838 0.53
171.0913 C11H11N2+ 1 171.0917 -2.02
179.0605 C12H7N2+ 1 179.0604 0.87
180.056 C11H6N3+ 1 180.0556 1.87
180.0683 C12H8N2+ 1 180.0682 0.34
181.076 C12H9N2+ 1 181.076 0.08
182.0718 C11H8N3+ 1 182.0713 2.89
182.0838 C12H10N2+ 1 182.0838 -0.05
183.0916 C12H11N2+ 1 183.0917 -0.52
185.0709 C11H9N2O+ 1 185.0709 -0.21
192.0682 C13H8N2+ 1 192.0682 -0.1
193.0762 C13H9N2+ 1 193.076 0.75
194.0837 C13H10N2+ 1 194.0838 -0.57
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
50.015 1108127.8 10
51.0229 878083.4 8
52.0183 103784.2 1
53.0022 154821.2 1
53.0386 1156252.1 11
61.0072 103904.5 1
62.0151 1140249.2 11
63.0229 5070003.5 49
64.018 136921.2 1
64.0306 181724.8 1
65.0386 7132503 69
66.0464 199185.5 1
74.015 1253201.5 12
75.0229 2369726.2 23
76.0181 134588.2 1
76.0307 2151708.2 20
77.0385 2280765 22
78.0339 146194.7 1
78.0464 1095575.9 10
86.015 427696.3 4
87.0229 625020.2 6
88.0307 4072956.8 39
89.0386 17827980 173
90.0338 1105455.1 10
90.0464 9203858 89
91.0543 7416285 72
92.0256 797411.6 7
92.0494 216215.6 2
95.0492 3150531.8 30
98.0151 498886.5 4
99.0229 943284.9 9
100.0307 796261.3 7
101.0385 691777.2 6
102.0339 1003618.9 9
102.0464 3504182.8 34
103.0416 682869.2 6
103.0542 1638396.2 15
104.0494 146623.5 1
105.0448 2004902 19
113.0386 8254092 80
114.0465 28685246 279
115.0543 102486352 999
116.0495 6918002 67
117.0335 1310989.2 12
117.0447 1102085.1 10
117.0573 960491.2 9
117.0697 204690.2 1
118.0413 5839902 56
119.0491 928716.5 9
120.0444 483896.5 4
125.0387 1868829.8 18
126.0464 66708340 650
127.0416 1029242.8 10
127.0542 5262038 51
128.0495 4236362.5 41
128.062 18203806 177
129.0447 3623660.5 35
129.0574 732722.2 7
129.0697 820212 7
130.0402 199111.9 1
130.0651 856359.7 8
131.0492 227292.9 2
131.0603 168061.5 1
132.057 13363582 130
133.0522 206656.1 2
133.0647 514748 5
134.0601 750922.8 7
135.0552 388553.2 3
138.0339 147791.8 1
139.0543 12191733 118
140.0495 18550652 180
140.0618 2923104.2 28
141.0573 13606158 132
141.0697 4675748.5 45
142.0526 3989107.2 38
142.0651 1256149.2 12
143.0605 6129570 59
144.0569 119409.1 1
145.0648 4481483 43
146.06 1552043.1 15
151.0418 150294.4 1
152.0495 1482296.1 14
153.0573 5527674.5 53
154.0651 4747688.5 46
155.0604 13356345 130
156.0681 711283.4 6
157.0523 639446.6 6
157.0758 210503.6 2
159.0804 149251.1 1
161.0709 471903.8 4
164.0495 369927.9 3
165.0574 570708.6 5
166.0526 469384 4
166.0651 2906938.8 28
167.0604 6792896 66
167.0722 1328613.8 12
168.0682 32181024 313
169.076 7187149 70
170.0601 1692581.1 16
170.0839 205513 2
171.0913 400460.5 3
179.0605 1281589.8 12
180.056 795192 7
180.0683 2044982.9 19
181.076 8934671 87
182.0718 218245.5 2
182.0838 1387530.5 13
183.0916 162859.1 1
185.0709 231847.1 2
192.0682 3649499 35
193.0762 4305805.5 41
194.0837 180757.3 1
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