ACCESSION: MSBNK-LCSB-LU089303
RECORD_TITLE: Volinanserin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 893
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7181
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7180
CH$NAME: Volinanserin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28FNO3
CH$EXACT_MASS: 373.2053
CH$SMILES: COC1=C(OC)C(=CC=C1)[C@H](O)C1CCN(CCC2=CC=C(F)C=C2)CC1
CH$IUPAC: InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
CH$LINK: CAS
139290-65-6
CH$LINK: PUBCHEM
CID:5311271
CH$LINK: INCHIKEY
HXTGXYRHXAGCFP-OAQYLSRUSA-N
CH$LINK: CHEMSPIDER
4470782
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.636 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 374.2126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37682990.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0fk9-0931000000-569be1ee308f9334852d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.8
58.0651 C3H8N+ 1 58.0651 -0.33
67.0542 C5H7+ 1 67.0542 -0.57
70.065 C4H8N+ 1 70.0651 -1.19
77.0385 C6H5+ 1 77.0386 -1
79.0542 C6H7+ 2 79.0542 -0.08
81.07 C6H9+ 2 81.0699 1.07
82.0651 C5H8N+ 2 82.0651 -0.44
84.0807 C5H10N+ 2 84.0808 -0.5
85.0886 C5H11N+ 2 85.0886 -0.38
94.0651 C6H8N+ 2 94.0651 -0.27
95.0491 C6H7O+ 2 95.0491 0.06
95.0729 C6H9N+ 2 95.073 -0.24
96.0807 C6H10N+ 2 96.0808 -0.76
98.0964 C6H12N+ 2 98.0964 -0.37
103.0542 C8H7+ 2 103.0542 -0.47
108.0807 C7H10N+ 2 108.0808 -0.51
109.0448 C7H6F+ 1 109.0448 -0.37
109.0885 C7H11N+ 2 109.0886 -0.89
121.0649 C8H9O+ 2 121.0648 0.65
122.0527 C8H7F+ 1 122.0526 0.53
123.0604 C8H8F+ 1 123.0605 -0.69
124.0518 C7H8O2+ 2 124.0519 -0.75
129.07 C10H9+ 2 129.0699 0.6
132.0808 C9H10N+ 2 132.0808 -0.02
135.0438 C8H7O2+ 2 135.0441 -1.55
135.0605 C9H8F+ 1 135.0605 0.06
135.0804 C9H11O+ 2 135.0804 -0.48
136.0518 C8H8O2+ 2 136.0519 -0.29
137.0595 C8H9O2+ 2 137.0597 -1.6
138.0714 C8H9FN+ 1 138.0714 0.58
139.0753 C8H11O2+ 2 139.0754 -0.56
144.0569 C10H8O+ 2 144.057 -0.53
145.0647 C10H9O+ 2 145.0648 -0.62
146.0726 C10H10O+ 2 146.0726 -0.07
147.0803 C10H11O+ 2 147.0804 -0.99
149.0596 C9H9O2+ 2 149.0597 -0.89
149.0758 C10H10F+ 1 149.0761 -1.99
150.0718 C9H9FN+ 1 150.0714 2.74
151.0753 C9H11O2+ 2 151.0754 -0.24
152.0869 C9H11FN+ 1 152.087 -0.57
158.0726 C11H10O+ 2 158.0726 0.2
159.0805 C11H11O+ 2 159.0804 0.21
160.0883 C11H12O+ 2 160.0883 0.13
161.0595 C10H9O2+ 2 161.0597 -1.22
161.0759 C11H10F+ 1 161.0761 -1.39
163.0752 C10H11O2+ 2 163.0754 -0.71
164.0876 C10H11FN+ 1 164.087 3.63
165.0912 C10H13O2+ 2 165.091 1.27
166.1027 C10H13FN+ 1 166.1027 0.22
167.0699 C9H11O3+ 1 167.0703 -1.95
171.0803 C12H11O+ 2 171.0804 -0.71
173.096 C12H13O+ 2 173.0961 -0.58
174.0675 C11H10O2+ 2 174.0675 -0.42
174.1038 C12H14O+ 2 174.1039 -0.64
175.0751 C11H11O2+ 2 175.0754 -1.19
175.1114 C12H15O+ 2 175.1117 -1.85
176.0857 C11H11FN+ 3 176.087 -7.45
177.0909 C11H13O2+ 2 177.091 -0.71
178.1026 C11H13FN+ 2 178.1027 -0.56
185.0961 C13H13O+ 2 185.0961 -0.02
186.104 C13H14O+ 2 186.1039 0.25
188.0832 C12H12O2+ 2 188.0832 -0.07
188.1194 C13H16O+ 2 188.1196 -1.09
189.0905 C12H13O2+ 2 189.091 -2.88
190.0985 C9H15FO3+ 2 190.1 -7.57
191.1065 C12H15O2+ 2 191.1067 -0.97
202.103 C13H13FN+ 2 202.1027 1.64
202.1222 C13H16NO+ 2 202.1226 -2.04
204.1182 C13H15FN+ 2 204.1183 -0.41
205.1223 C13H17O2+ 2 205.1223 -0.19
206.1338 C13H17FN+ 2 206.134 -0.87
207.1413 C13H18FN+ 2 207.1418 -2.38
214.1222 C14H16NO+ 2 214.1226 -1.96
217.1222 C14H17O2+ 2 217.1223 -0.49
218.1339 C14H17FN+ 2 218.134 -0.35
219.1378 C14H19O2+ 2 219.138 -0.56
232.1331 C14H18NO2+ 2 232.1332 -0.49
234.149 C14H20NO2+ 2 234.1489 0.54
246.1482 C15H20NO2+ 2 246.1489 -2.47
250.1432 C14H20NO3+ 1 250.1438 -2.24
310.1605 C20H21FNO+ 2 310.1602 1.06
312.1751 C20H23FNO+ 2 312.1758 -2.42
324.1758 C21H23FNO+ 2 324.1758 0.05
326.155 C20H21FNO2+ 1 326.1551 -0.35
340.1711 C21H23FNO2+ 1 340.1707 0.98
341.1786 C21H24FNO2+ 1 341.1786 0.05
342.1865 C21H25FNO2+ 1 342.1864 0.2
344.1659 C20H23FNO3+ 1 344.1656 0.71
356.2021 C22H27FNO2+ 1 356.202 0.17
374.2128 C22H29FNO3+ 1 374.2126 0.48
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
56.0494 57828.2 3
58.0651 22411.9 1
67.0542 93464.2 5
70.065 34504.7 2
77.0385 21618.2 1
79.0542 27922.2 1
81.07 17563.6 1
82.0651 502548.1 31
84.0807 268990.4 16
85.0886 417226.2 26
94.0651 61234.3 3
95.0491 50862.3 3
95.0729 33895.3 2
96.0807 225405.4 14
98.0964 1028444.9 64
103.0542 1949401.9 122
108.0807 26597.6 1
109.0448 64024.8 4
109.0885 20925.3 1
121.0649 93628.1 5
122.0527 47567.6 2
123.0604 15924388 999
124.0518 32614 2
129.07 16483.3 1
132.0808 97717.1 6
135.0438 22237.7 1
135.0605 105166.5 6
135.0804 23263.9 1
136.0518 828758.9 51
137.0595 118014.9 7
138.0714 19664.6 1
139.0753 90189.9 5
144.0569 27198.1 1
145.0647 29083.9 1
146.0726 19121.5 1
147.0803 27225.7 1
149.0596 49732.1 3
149.0758 69365.9 4
150.0718 125919.2 7
151.0753 830735.4 52
152.0869 4363814.5 273
158.0726 82493.1 5
159.0805 97139.7 6
160.0883 95411.5 5
161.0595 34188.7 2
161.0759 30398.1 1
163.0752 30120.3 1
164.0876 57530.7 3
165.0912 27961.1 1
166.1027 290426.6 18
167.0699 39865.1 2
171.0803 32398 2
173.096 80172.5 5
174.0675 74845 4
174.1038 190252.3 11
175.0751 59331.4 3
175.1114 25083.8 1
176.0857 54700.5 3
177.0909 99668.7 6
178.1026 1013764.5 63
185.0961 58043.2 3
186.104 39380.9 2
188.0832 27417.6 1
188.1194 20195.6 1
189.0905 139111.8 8
190.0985 122149.6 7
191.1065 185317.3 11
202.103 125050.6 7
202.1222 24603.1 1
204.1182 8616019 540
205.1223 222676.7 13
206.1338 147302.5 9
207.1413 18115.9 1
214.1222 77374.2 4
217.1222 119669.7 7
218.1339 364522.9 22
219.1378 21810 1
232.1331 1391402.1 87
234.149 63805.8 4
246.1482 56532.9 3
250.1432 70770.7 4
310.1605 48312.9 3
312.1751 16680.1 1
324.1758 185246.2 11
326.155 89402.4 5
340.1711 140591.4 8
341.1786 301384.8 18
342.1865 55043.2 3
344.1659 74171.2 4
356.2021 3937571.5 247
374.2128 1174990.8 73
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