ACCESSION: MSBNK-Eawag-EQ363606
RECORD_TITLE: Varenicline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-0f7bdbf9b1eeafb2b287
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.28
65.0385 C5H5+ 1 65.0386 -0.56
68.0495 C4H6N+ 1 68.0495 -0.23
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.7
103.0543 C8H7+ 1 103.0542 0.61
114.0462 C9H6+ 1 114.0464 -1.68
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 0.55
117.0699 C9H9+ 1 117.0699 -0.23
118.0525 C7H6N2+ 1 118.0525 -0.76
118.065 C8H8N+ 1 118.0651 -0.81
126.0464 C10H6+ 1 126.0464 0.15
127.0541 C10H7+ 1 127.0542 -1.08
128.0495 C9H6N+ 1 128.0495 -0.04
128.062 C10H8+ 1 128.0621 -0.01
129.0572 C9H7N+ 1 129.0573 -0.62
129.0699 C10H9+ 1 129.0699 0.03
130.0653 C9H8N+ 1 130.0651 1.26
132.0569 C9H8O+ 1 132.057 -0.58
133.0648 C9H9O+ 1 133.0648 0.22
139.0541 C11H7+ 1 139.0542 -0.98
140.0496 C10H6N+ 1 140.0495 0.82
140.062 C11H8+ 1 140.0621 -0.01
141.0576 C10H7N+ 1 141.0573 1.91
141.0699 C11H9+ 1 141.0699 0.02
142.0652 C10H8N+ 1 142.0651 0.45
143.0604 C9H7N2+ 1 143.0604 0.39
145.0649 C10H9O+ 1 145.0648 0.68
145.076 C9H9N2+ 1 145.076 -0.1
146.06 C9H8NO+ 1 146.06 -0.48
147.0805 C10H11O+ 1 147.0804 0.26
152.0496 C11H6N+ 1 152.0495 0.69
153.0574 C11H7N+ 1 153.0573 0.39
154.0652 C11H8N+ 1 154.0651 0.42
155.0604 C10H7N2+ 1 155.0604 0.29
155.073 C11H9N+ 1 155.073 0.06
156.0684 C10H8N2+ 1 156.0682 1.09
156.0808 C11H10N+ 1 156.0808 0.28
157.0761 C10H9N2+ 1 157.076 0.29
159.0805 C11H11O+ 1 159.0804 0.49
160.0756 C10H10NO+ 1 160.0757 -0.31
161.071 C9H9N2O+ 1 161.0709 0.5
166.0651 C12H8N+ 1 166.0651 -0.21
167.0606 C11H7N2+ 1 167.0604 1.35
167.0729 C12H9N+ 1 167.073 -0.12
168.0683 C11H8N2+ 1 168.0682 0.42
168.0807 C12H10N+ 1 168.0808 -0.69
169.076 C11H9N2+ 1 169.076 0.09
170.0602 C11H8NO+ 1 170.06 1.06
170.0838 C11H10N2+ 1 170.0838 -0.23
171.0916 C11H11N2+ 1 171.0917 -0.32
179.0604 C12H7N2+ 1 179.0604 0.2
180.0682 C12H8N2+ 1 180.0682 0.22
181.076 C12H9N2+ 1 181.076 0.08
182.0839 C12H10N2+ 1 182.0838 0.55
183.0917 C12H11N2+ 1 183.0917 0.3
185.0708 C11H9N2O+ 1 185.0709 -0.91
192.0681 C13H8N2+ 1 192.0682 -0.41
193.0761 C13H9N2+ 1 193.076 0.49
194.0839 C13H10N2+ 1 194.0838 0.36
195.0918 C13H11N2+ 1 195.0917 0.49
196.0874 C12H10N3+ 1 196.0869 2.33
212.1183 C13H14N3+ 1 212.1182 0.31
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
63.0227 157028.1 1
65.0385 144662.5 1
68.0495 169272.5 1
90.0465 411003.1 3
91.0543 618541.3 4
103.0543 203462 1
114.0462 1257514.8 10
115.0542 15298931 121
116.0495 1107316.9 8
117.0699 507923.9 4
118.0525 436839.8 3
118.065 174169.3 1
126.0464 5130438.5 40
127.0541 430922.2 3
128.0495 1287616.2 10
128.062 2706617.2 21
129.0572 531537.4 4
129.0699 2904578 23
130.0653 684086.6 5
132.0569 195325.2 1
133.0648 650624.6 5
139.0541 199669 1
140.0496 1564954.2 12
140.062 490162.8 3
141.0576 2931255 23
141.0699 20148322 160
142.0652 4234797 33
143.0604 8251078 65
145.0649 1173683.9 9
145.076 180433.2 1
146.06 659211.4 5
147.0805 982349.5 7
152.0496 132844.9 1
153.0574 4425591.5 35
154.0652 3443925.2 27
155.0604 3736801 29
155.073 1141244.2 9
156.0684 832837.2 6
156.0808 3925976.5 31
157.0761 2682228.8 21
159.0805 5859327 46
160.0756 409234.3 3
161.071 1364947 10
166.0651 2208573 17
167.0606 2763665 22
167.0729 4332545 34
168.0683 125319112 999
168.0807 13764910 109
169.076 97796208 779
170.0602 526968.2 4
170.0838 2005496.6 15
171.0916 7471029 59
179.0604 2277304.5 18
180.0682 31798180 253
181.076 13843646 110
182.0839 11461147 91
183.0917 50810876 405
185.0708 132601.1 1
192.0681 187974.6 1
193.0761 4821397.5 38
194.0839 5369442 42
195.0918 22676236 180
196.0874 172754.7 1
212.1183 5717542 45
//
