ACCESSION: MSBNK-LCSB-LU089304
RECORD_TITLE: Volinanserin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 7168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7167
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 43095011
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: splash10-0fk9-1910000000-40447550ed94c7a041ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.11
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.72
58.0652 C3H8N+ 1 58.0651 0.66
65.0385 C5H5+ 1 65.0386 -1.04
67.0542 C5H7+ 1 67.0542 -0.68
68.0494 C4H6N+ 1 68.0495 -1.36
69.0699 C5H9+ 1 69.0699 0.12
70.0651 C4H8N+ 1 70.0651 -0.65
77.0383 C6H5+ 1 77.0386 -3.68
79.0542 C6H7+ 2 79.0542 0.01
80.0494 C5H6N+ 1 80.0495 -0.85
81.0697 C6H9+ 1 81.0699 -2.6
82.0651 C5H8N+ 2 82.0651 -0.16
84.0808 C5H10N+ 2 84.0808 -0.04
85.0886 C5H11N+ 2 85.0886 -0.56
91.0542 C7H7+ 2 91.0542 0.05
93.0699 C7H9+ 2 93.0699 0.41
94.0651 C6H8N+ 2 94.0651 -0.19
95.0491 C6H7O+ 2 95.0491 -0.02
95.073 C6H9N+ 2 95.073 0.08
96.0807 C6H10N+ 2 96.0808 -0.28
97.0448 C6H6F+ 1 97.0448 -0.06
98.0964 C6H12N+ 2 98.0964 0.02
102.0464 C8H6+ 2 102.0464 -0.21
103.0542 C8H7+ 2 103.0542 -0.24
105.0699 C8H9+ 2 105.0699 -0.09
107.0493 C7H7O+ 2 107.0491 1.21
108.0807 C7H10N+ 2 108.0808 -0.65
109.0448 C7H6F+ 1 109.0448 -0.16
109.0649 C7H9O+ 2 109.0648 1.05
109.0887 C7H11N+ 2 109.0886 0.51
115.0541 C9H7+ 2 115.0542 -0.8
116.062 C9H8+ 2 116.0621 -0.1
117.0573 C8H7N+ 2 117.0573 -0.03
117.07 C9H9+ 2 117.0699 0.66
119.0493 C8H7O+ 2 119.0491 1.11
121.0448 C8H6F+ 1 121.0448 0
121.0649 C8H9O+ 2 121.0648 0.71
122.0527 C8H7F+ 1 122.0526 0.4
123.0604 C8H8F+ 1 123.0605 -0.5
124.0516 C7H8O2+ 2 124.0519 -1.92
128.0619 C10H8+ 2 128.0621 -1.32
129.07 C10H9+ 2 129.0699 1.19
130.0776 C10H10+ 2 130.0777 -0.68
131.0489 C9H7O+ 2 131.0491 -2.21
131.0856 C10H11+ 2 131.0855 0.63
132.0808 C9H10N+ 2 132.0808 -0.02
133.0449 C9H6F+ 1 133.0448 0.71
133.065 C9H9O+ 2 133.0648 1.42
135.0438 C8H7O2+ 2 135.0441 -1.89
135.0605 C9H8F+ 1 135.0605 0.06
135.0805 C9H11O+ 2 135.0804 0.31
136.0519 C8H8O2+ 2 136.0519 -0.06
137.0596 C8H9O2+ 2 137.0597 -0.71
139.0753 C8H11O2+ 2 139.0754 -0.67
143.0494 C10H7O+ 2 143.0491 2.01
143.0855 C11H11+ 2 143.0855 -0.29
144.057 C10H8O+ 2 144.057 -0.11
145.0649 C10H9O+ 2 145.0648 0.96
146.0727 C10H10O+ 2 146.0726 0.66
147.0803 C10H11O+ 2 147.0804 -0.99
148.0561 C9H7FN+ 1 148.0557 2.85
149.0587 C9H9O2+ 2 149.0597 -7.03
149.0759 C10H10F+ 1 149.0761 -1.17
150.0716 C9H9FN+ 1 150.0714 1.52
151.0753 C9H11O2+ 2 151.0754 -0.14
152.0869 C9H11FN+ 1 152.087 -0.37
157.065 C11H9O+ 2 157.0648 1.35
158.0726 C11H10O+ 2 158.0726 -0.38
159.0436 C10H7O2+ 2 159.0441 -3
159.0804 C11H11O+ 2 159.0804 -0.07
160.0883 C11H12O+ 2 160.0883 -0.06
161.0597 C10H9O2+ 2 161.0597 -0.27
161.0759 C11H10F+ 1 161.0761 -1.01
161.0959 C11H13O+ 2 161.0961 -0.99
163.0755 C10H11O2+ 2 163.0754 0.88
164.0827 C7H13FO3+ 2 164.0843 -9.7
164.0869 C10H11FN+ 1 164.087 -0.65
166.1025 C10H13FN+ 2 166.1027 -1.16
171.0804 C12H11O+ 2 171.0804 0.01
172.0882 C12H12O+ 2 172.0883 -0.42
173.0594 C11H9O2+ 2 173.0597 -1.85
173.0961 C12H13O+ 2 173.0961 0.3
174.0673 C11H10O2+ 2 174.0675 -1.21
174.104 C12H14O+ 2 174.1039 0.23
175.0753 C11H11O2+ 2 175.0754 -0.14
175.1115 C12H15O+ 2 175.1117 -1.32
176.0862 C11H11FN+ 2 176.087 -4.59
177.0904 C11H13O2+ 2 177.091 -3.38
178.1026 C11H13FN+ 2 178.1027 -0.05
185.096 C13H13O+ 2 185.0961 -0.76
186.1038 C13H14O+ 2 186.1039 -0.82
187.0752 C12H11O2+ 2 187.0754 -0.91
188.0831 C12H12O2+ 2 188.0832 -0.48
189.092 C9H14FO3+ 2 189.0921 -0.85
190.0987 C9H15FO3+ 2 190.1 -6.92
191.1065 C12H15O2+ 2 191.1067 -0.89
201.0911 C13H13O2+ 2 201.091 0.6
202.1028 C13H13FN+ 2 202.1027 0.89
202.1224 C13H16NO+ 2 202.1226 -0.99
203.1064 C13H15O2+ 2 203.1067 -1.3
204.1183 C13H15FN+ 2 204.1183 -0.19
205.1223 C13H17O2+ 2 205.1223 0.03
206.134 C13H17FN+ 2 206.134 0.24
214.1222 C14H16NO+ 2 214.1226 -2.04
216.102 C13H14NO2+ 2 216.1019 0.48
217.1221 C14H17O2+ 2 217.1223 -0.91
218.1337 C14H17FN+ 2 218.134 -1.33
232.1331 C14H18NO2+ 2 232.1332 -0.3
324.1756 C21H23FNO+ 2 324.1758 -0.8
326.1551 C20H21FNO2+ 1 326.1551 0.11
340.1707 C21H23FNO2+ 1 340.1707 -0.19
342.1863 C21H25FNO2+ 1 342.1864 -0.24
344.1659 C20H23FNO3+ 1 344.1656 0.8
356.2022 C22H27FNO2+ 1 356.202 0.34
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
53.0386 122033 6
55.0542 26160.8 1
56.0495 119558 5
58.0652 38945.1 1
65.0385 24080.1 1
67.0542 193778.8 9
68.0494 24200.6 1
69.0699 37857.9 1
70.0651 100446 4
77.0383 71659.5 3
79.0542 48070.1 2
80.0494 52678.8 2
81.0697 42321.3 2
82.0651 699476.9 34
84.0808 436070.5 21
85.0886 202247.6 9
91.0542 154464.8 7
93.0699 41935.9 2
94.0651 218806.8 10
95.0491 359169.2 17
95.073 171892.9 8
96.0807 352228 17
97.0448 55349.9 2
98.0964 1277245.4 62
102.0464 79833.3 3
103.0542 8279298.5 407
105.0699 38322.4 1
107.0493 41715.5 2
108.0807 54508.7 2
109.0448 225886.4 11
109.0649 47509 2
109.0887 29144.7 1
115.0541 51995.9 2
116.062 30414.3 1
117.0573 38655.8 1
117.07 39525.5 1
119.0493 30017.8 1
121.0448 48819.6 2
121.0649 203595.7 10
122.0527 69231.9 3
123.0604 20306006 999
124.0516 95810.3 4
128.0619 29115.4 1
129.07 51528.2 2
130.0776 46114.1 2
131.0489 36421.5 1
131.0856 43074.4 2
132.0808 109065.4 5
133.0449 22043.5 1
133.065 22650 1
135.0438 118598 5
135.0605 142370.1 7
135.0805 25561.7 1
136.0519 2021040.4 99
137.0596 322508.2 15
139.0753 107670.4 5
143.0494 49311.9 2
143.0855 68535.6 3
144.057 66782.5 3
145.0649 90804 4
146.0727 48360.2 2
147.0803 67210.6 3
148.0561 61870.6 3
149.0587 42018 2
149.0759 57891.8 2
150.0716 242426.5 11
151.0753 720056.3 35
152.0869 936408.2 46
157.065 64912 3
158.0726 190918.5 9
159.0436 21503.6 1
159.0804 304965.4 15
160.0883 126339.8 6
161.0597 96329.5 4
161.0759 26591 1
161.0959 25209.1 1
163.0755 32433.4 1
164.0827 31853.8 1
164.0869 36857.3 1
166.1025 64640.5 3
171.0804 130624.3 6
172.0882 22608.7 1
173.0594 21995.2 1
173.0961 122921.1 6
174.0673 75234.3 3
174.104 223794.2 11
175.0753 114793.7 5
175.1115 21581.5 1
176.0862 121933.9 5
177.0904 59850.2 2
178.1026 322983.9 15
185.096 60790 2
186.1038 25075.2 1
187.0752 28800.2 1
188.0831 36577.8 1
189.092 94414.9 4
190.0987 105085.8 5
191.1065 46204.8 2
201.0911 22245.5 1
202.1028 133794.9 6
202.1224 26205.8 1
203.1064 52650.8 2
204.1183 4445626 218
205.1223 34060.9 1
206.134 46368.5 2
214.1222 69724.9 3
216.102 22249.7 1
217.1221 21103.3 1
218.1337 48602.1 2
232.1331 587996.2 28
324.1756 44797.7 2
326.1551 50113.8 2
340.1707 118009.1 5
342.1863 36232.8 1
344.1659 21015.4 1
356.2022 73161.9 3
//
