ACCESSION: MSBNK-Eawag-EQ363609
RECORD_TITLE: Varenicline; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-02vr-4900000000-121722c527de7aeda0ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 1.24
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.63
61.0072 C5H+ 1 61.0073 -0.6
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.33
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.49
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.2
78.0464 C6H6+ 1 78.0464 0.24
86.0151 C7H2+ 1 86.0151 -0.6
87.0229 C7H3+ 1 87.0229 0.15
88.0308 C7H4+ 1 88.0308 0.21
89.0386 C7H5+ 1 89.0386 0.04
90.0339 C6H4N+ 1 90.0338 1.27
90.0464 C7H6+ 1 90.0464 0.43
91.0543 C7H7+ 1 91.0542 0.48
92.0257 C6H4O+ 1 92.0257 0.15
92.0494 C6H6N+ 1 92.0495 -0.39
95.0492 C6H7O+ 1 95.0491 0.2
98.0151 C8H2+ 1 98.0151 0.39
99.0229 C8H3+ 1 99.0229 0.24
100.0307 C8H4+ 1 100.0308 -0.12
101.0386 C8H5+ 1 101.0386 0.03
102.0338 C7H4N+ 1 102.0338 0.14
102.0464 C8H6+ 1 102.0464 0.18
103.0417 C7H5N+ 1 103.0417 -0.01
103.0542 C8H7+ 1 103.0542 -0.06
104.0493 C7H6N+ 1 104.0495 -1.3
105.0448 C6H5N2+ 1 105.0447 0.53
113.0386 C9H5+ 1 113.0386 0.03
114.0464 C9H6+ 1 114.0464 0.34
115.0543 C9H7+ 1 115.0542 0.29
116.0495 C8H6N+ 1 116.0495 0.12
117.0333 C8H5O+ 1 117.0335 -1.29
117.0447 C7H5N2+ 1 117.0447 -0.38
117.0573 C8H7N+ 1 117.0573 -0.35
118.0413 C8H6O+ 1 118.0413 -0.22
118.0524 C7H6N2+ 1 118.0525 -1.18
119.0492 C8H7O+ 1 119.0491 0.75
120.0445 C7H6NO+ 1 120.0444 0.58
125.0387 C10H5+ 1 125.0386 0.67
126.0464 C10H6+ 1 126.0464 0.3
127.0416 C9H5N+ 1 127.0417 -0.24
127.0542 C10H7+ 1 127.0542 0.11
128.0495 C9H6N+ 1 128.0495 -0.2
128.062 C10H8+ 1 128.0621 -0.01
129.0447 C8H5N2+ 1 129.0447 -0.35
130.0401 C7H4N3+ 1 130.04 0.82
131.0489 C9H7O+ 1 131.0491 -1.46
132.057 C9H8O+ 1 132.057 0.18
133.0521 C8H7NO+ 1 133.0522 -1.24
134.0603 C8H8NO+ 1 134.06 1.64
135.0555 C7H7N2O+ 1 135.0553 1.49
138.0338 C10H4N+ 1 138.0338 -0.11
139.0543 C11H7+ 1 139.0542 0.24
140.0495 C10H6N+ 1 140.0495 0.03
141.0573 C10H7N+ 1 141.0573 0
141.07 C11H9+ 1 141.0699 1.16
142.0526 C9H6N2+ 1 142.0525 0.35
142.0655 C10H8N+ 1 142.0651 2.49
143.0604 C9H7N2+ 1 143.0604 0.39
145.0648 C10H9O+ 1 145.0648 -0.08
146.0601 C9H8NO+ 1 146.06 0.27
151.0418 C11H5N+ 1 151.0417 0.72
152.0496 C11H6N+ 1 152.0495 0.69
153.0573 C11H7N+ 1 153.0573 0.19
154.0651 C11H8N+ 1 154.0651 -0.1
155.0604 C10H7N2+ 1 155.0604 -0.03
156.068 C10H8N2+ 1 156.0682 -1.28
157.0521 C10H7NO+ 1 157.0522 -0.8
164.0495 C12H6N+ 1 164.0495 0.21
165.0574 C12H7N+ 1 165.0573 0.78
166.0524 C11H6N2+ 1 166.0525 -0.66
166.0651 C12H8N+ 1 166.0651 -0.34
167.0604 C11H7N2+ 1 167.0604 0.09
168.0682 C11H8N2+ 1 168.0682 -0.06
169.0762 C11H9N2+ 1 169.076 0.86
170.0599 C11H8NO+ 1 170.06 -0.94
179.0603 C12H7N2+ 1 179.0604 -0.14
180.0555 C11H6N3+ 1 180.0556 -0.52
180.0684 C12H8N2+ 1 180.0682 0.89
181.076 C12H9N2+ 1 181.076 -0.03
185.071 C11H9N2O+ 1 185.0709 0.11
192.0682 C13H8N2+ 1 192.0682 -0.1
193.0761 C13H9N2+ 1 193.076 0.18
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
50.0151 3454388.8 49
51.023 2327023.8 33
52.0182 195740 2
52.0308 172329.4 2
53.0022 458078.5 6
53.0386 1959612 28
61.0072 769025 11
62.0151 4899682 70
63.0229 18349230 264
64.0182 520101.2 7
64.0307 665391.8 9
65.0386 15718319 226
66.0464 624629.3 8
74.0151 7158059.5 103
75.0229 8076971.5 116
76.0181 679550.1 9
76.0307 8656346 124
77.0385 4169492.8 60
78.0338 207413.4 2
78.0464 2238927 32
86.0151 2063623.6 29
87.0229 3997291 57
88.0308 15345090 220
89.0386 35581520 512
90.0339 1552937.9 22
90.0464 6899182.5 99
91.0543 6943686.5 99
92.0257 635967 9
92.0494 102300.2 1
95.0492 6221602.5 89
98.0151 3438551 49
99.0229 2143439.5 30
100.0307 2989831.8 43
101.0386 1396204.1 20
102.0338 1250409 17
102.0464 6934515 99
103.0417 514088.4 7
103.0542 1321076.2 19
104.0493 138967.6 2
105.0448 3775534.2 54
113.0386 24395652 351
114.0339 3638573 52
114.0464 23225718 334
115.0543 69411288 999
116.0495 3205291 46
117.0333 693664.3 9
117.0447 815985.6 11
117.0573 670787.8 9
118.0413 4353760.5 62
118.0524 405130 5
119.0492 1163638 16
120.0445 366032.5 5
125.0387 2261291.2 32
126.0464 54099952 778
127.0416 1121621 16
127.0542 5998944 86
128.0495 2860669.2 41
128.062 12910662 185
129.0447 4191848.2 60
130.0401 384761 5
131.0489 171082.8 2
132.057 9824660 141
133.0521 133060.8 1
134.0603 448465.4 6
135.0555 192234.9 2
138.0338 424077.7 6
139.0543 17272118 248
140.0495 16922246 243
141.0573 4201731 60
141.07 486673.6 7
142.0526 2179710.5 31
142.0655 471235 6
143.0604 1569257.6 22
145.0648 3173071.8 45
146.0601 769430.5 11
151.0418 539230.9 7
152.0496 743669.8 10
153.0573 1602136.5 23
154.0651 1879204.1 27
155.0604 9511129 136
156.068 103659.1 1
157.0521 415305.5 5
164.0495 1116973.8 16
165.0574 971745.2 13
166.0524 524087.7 7
166.0651 1282142.2 18
167.0604 3533753.2 50
168.0682 6460165 92
169.0762 1264395.2 18
170.0599 917781.9 13
179.0603 527697 7
180.0555 505337.9 7
180.0684 433974.9 6
181.076 2370756.8 34
185.071 164068.3 2
192.0682 2831092.2 40
193.0761 651722.9 9
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