ACCESSION: MSBNK-LCSB-LU089305
RECORD_TITLE: Volinanserin; LC-ESI-QFT; MS2; CE: 75; 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 7133
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7131
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 41306520.96875
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: splash10-0uk9-1900000000-05f0859f964cd2b6ac90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.22
53.0386 C4H5+ 1 53.0386 -0.03
55.0179 C3H3O+ 1 55.0178 0.41
55.0542 C4H7+ 1 55.0542 -0.72
56.0494 C3H6N+ 1 56.0495 -0.58
58.0651 C3H8N+ 1 58.0651 -0.79
65.0385 C5H5+ 1 65.0386 -0.57
67.0416 C4H5N+ 1 67.0417 -0.98
67.0542 C5H7+ 1 67.0542 -0.91
68.0494 C4H6N+ 1 68.0495 -1.36
69.0698 C5H9+ 1 69.0699 -1.54
70.065 C4H8N+ 1 70.0651 -1.19
75.0228 C6H3+ 1 75.0229 -1.39
77.0384 C6H5+ 1 77.0386 -2.29
79.0542 C6H7+ 2 79.0542 -0.37
80.0494 C5H6N+ 1 80.0495 -1.32
81.0334 C5H5O+ 2 81.0335 -0.71
81.0572 C5H7N+ 1 81.0573 -1.82
81.0698 C6H9+ 1 81.0699 -0.91
82.065 C5H8N+ 2 82.0651 -0.99
84.0807 C5H10N+ 2 84.0808 -0.68
85.0886 C5H11N+ 2 85.0886 0.25
91.0542 C7H7+ 2 91.0542 -0.7
93.0698 C7H9+ 2 93.0699 -0.9
94.0412 C6H6O+ 2 94.0413 -0.77
94.0651 C6H8N+ 2 94.0651 -0.11
95.0491 C6H7O+ 2 95.0491 -0.66
95.0729 C6H9N+ 2 95.073 -0.64
96.0807 C6H10N+ 2 96.0808 -0.76
97.0447 C6H6F+ 1 97.0448 -0.84
98.0964 C6H12N+ 2 98.0964 -0.61
102.0464 C8H6+ 2 102.0464 -0.36
103.0541 C8H7+ 2 103.0542 -0.91
105.0699 C8H9+ 2 105.0699 0.05
106.0414 C7H6O+ 2 106.0413 0.68
107.0491 C7H7O+ 2 107.0491 -0.5
108.0568 C7H8O+ 2 108.057 -1.31
108.0807 C7H10N+ 2 108.0808 -0.86
109.0282 C6H5O2+ 2 109.0284 -1.74
109.0447 C7H6F+ 1 109.0448 -0.65
109.0647 C7H9O+ 2 109.0648 -0.84
115.0541 C9H7+ 2 115.0542 -0.73
116.062 C9H8+ 2 116.0621 -0.82
117.0573 C8H7N+ 2 117.0573 0.36
117.0698 C9H9+ 2 117.0699 -0.97
119.0491 C8H7O+ 2 119.0491 -0.23
119.0854 C9H11+ 2 119.0855 -0.95
121.0448 C8H6F+ 1 121.0448 -0.25
121.0647 C8H9O+ 2 121.0648 -0.67
122.0362 C7H6O2+ 2 122.0362 -0.63
122.0526 C8H7F+ 1 122.0526 0.09
123.0603 C8H8F+ 1 123.0605 -1.12
124.0517 C7H8O2+ 2 124.0519 -1.55
128.0619 C10H8+ 2 128.0621 -0.97
129.0698 C10H9+ 2 129.0699 -0.82
130.0777 C10H10+ 2 130.0777 -0.09
131.049 C9H7O+ 2 131.0491 -1.28
131.0855 C10H11+ 2 131.0855 -0.53
132.0806 C9H10N+ 2 132.0808 -1.3
133.0449 C9H6F+ 1 133.0448 0.71
133.0645 C9H9O+ 2 133.0648 -1.91
135.0437 C8H7O2+ 2 135.0441 -2.34
135.0602 C9H8F+ 1 135.0605 -2.09
136.0518 C8H8O2+ 2 136.0519 -0.62
137.0595 C8H9O2+ 2 137.0597 -1.6
138.0716 C8H9FN+ 1 138.0714 1.79
139.0752 C8H11O2+ 2 139.0754 -1.43
141.0696 C11H9+ 2 141.0699 -1.73
142.0775 C11H10+ 2 142.0777 -1.28
143.049 C10H7O+ 2 143.0491 -0.66
143.0855 C11H11+ 2 143.0855 -0.4
144.0568 C10H8O+ 2 144.057 -1.06
145.0647 C10H9O+ 2 145.0648 -0.83
146.0526 C10H7F+ 1 146.0526 -0.51
146.0725 C10H10O+ 2 146.0726 -0.49
147.0439 C9H7O2+ 2 147.0441 -1.04
147.0603 C10H8F+ 1 147.0605 -1.11
147.0802 C10H11O+ 2 147.0804 -1.51
148.0557 C9H7FN+ 1 148.0557 -0.24
149.0587 C9H9O2+ 2 149.0597 -6.82
149.076 C10H10F+ 1 149.0761 -0.96
150.0716 C9H9FN+ 1 150.0714 1.42
151.0752 C9H11O2+ 2 151.0754 -0.94
152.0869 C9H11FN+ 1 152.087 -0.87
153.0694 C12H9+ 2 153.0699 -2.92
155.0855 C12H11+ 2 155.0855 -0.39
157.0648 C11H9O+ 2 157.0648 0.09
158.0725 C11H10O+ 2 158.0726 -0.48
159.0439 C10H7O2+ 2 159.0441 -0.98
159.0803 C11H11O+ 2 159.0804 -0.94
160.0882 C11H12O+ 2 160.0883 -0.44
161.0594 C10H9O2+ 2 161.0597 -2.07
161.0961 C11H13O+ 2 161.0961 -0.23
162.0713 C10H9FN+ 1 162.0714 -0.59
163.0754 C10H11O2+ 2 163.0754 0.32
164.0829 C7H13FO3+ 2 164.0843 -8.49
169.0646 C12H9O+ 2 169.0648 -1.29
170.0723 C12H10O+ 2 170.0726 -1.89
171.0803 C12H11O+ 2 171.0804 -0.88
173.0592 C11H9O2+ 2 173.0597 -2.73
173.0961 C12H13O+ 2 173.0961 -0.22
174.0675 C11H10O2+ 2 174.0675 0.02
174.1038 C12H14O+ 2 174.1039 -0.91
175.0752 C11H11O2+ 2 175.0754 -1.01
176.0873 C11H11FN+ 1 176.087 1.74
178.1025 C11H13FN+ 2 178.1027 -0.73
185.0954 C13H13O+ 2 185.0961 -3.56
187.0757 C12H11O2+ 2 187.0754 1.7
188.0842 C9H13FO3+ 3 188.0843 -0.55
189.0927 C9H14FO3+ 3 189.0921 2.86
190.1004 C9H15FO3+ 3 190.1 2.07
202.1027 C13H13FN+ 2 202.1027 -0.02
203.1068 C13H15O2+ 2 203.1067 0.58
204.1181 C13H15FN+ 2 204.1183 -0.78
216.1017 C13H14NO2+ 2 216.1019 -0.79
232.1329 C14H18NO2+ 2 232.1332 -1.35
298.1598 C19H21FNO+ 3 298.1602 -1.18
340.1712 C21H23FNO2+ 1 340.1707 1.25
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
51.023 25837 1
53.0386 495021.1 33
55.0179 22151.7 1
55.0542 57542.4 3
56.0494 129796.6 8
58.0651 33841.1 2
65.0385 95488.6 6
67.0416 38606.8 2
67.0542 271760.9 18
68.0494 34162.1 2
69.0698 42079.6 2
70.065 139786 9
75.0228 15044.7 1
77.0384 221183.3 14
79.0542 100107.4 6
80.0494 103150.2 6
81.0334 52893.7 3
81.0572 34492.6 2
81.0698 60052.7 4
82.065 573822.5 38
84.0807 348649 23
85.0886 56146.3 3
91.0542 538573.4 36
93.0698 74415.9 5
94.0412 57660.8 3
94.0651 219118 14
95.0491 1347175.6 90
95.0729 306373.8 20
96.0807 328469.1 22
97.0447 147737.6 9
98.0964 1011095.2 68
102.0464 233568.7 15
103.0541 14809404 999
105.0699 86743.7 5
106.0414 28651.6 1
107.0491 142999.8 9
108.0568 62803.9 4
108.0807 41435.1 2
109.0282 27540.8 1
109.0447 356854.9 24
109.0647 111222.1 7
115.0541 188882.2 12
116.062 34520.7 2
117.0573 50696.8 3
117.0698 80072.4 5
119.0491 54101.3 3
119.0854 31602.7 2
121.0448 110904.3 7
121.0647 197635.1 13
122.0362 26379.5 1
122.0526 73318.1 4
123.0603 14800496 998
124.0517 113810.8 7
128.0619 119039.2 8
129.0698 202033.3 13
130.0777 73361.3 4
131.049 92551.4 6
131.0855 62484.8 4
132.0806 56468 3
133.0449 41586.5 2
133.0645 50908.6 3
135.0437 465155.1 31
135.0602 99320.9 6
136.0518 2105433.2 142
137.0595 247021.9 16
138.0716 14893.9 1
139.0752 52550.2 3
141.0696 46595.3 3
142.0775 27979.2 1
143.049 92764.8 6
143.0855 124679.3 8
144.0568 140290.6 9
145.0647 153672.7 10
146.0526 25229.7 1
146.0725 75684.3 5
147.0439 17838.2 1
147.0603 40074.8 2
147.0802 74392.1 5
148.0557 120996.9 8
149.0587 53773.7 3
149.076 25464.4 1
150.0716 232636.9 15
151.0752 445400.7 30
152.0869 163583.8 11
153.0694 20815.2 1
155.0855 23596.2 1
157.0648 106850.9 7
158.0725 166301.1 11
159.0439 30511 2
159.0803 468027.3 31
160.0882 85676 5
161.0594 151082.8 10
161.0961 17700 1
162.0713 16440.6 1
163.0754 16237.2 1
164.0829 29346 1
169.0646 19270.4 1
170.0723 31227.8 2
171.0803 104994.6 7
173.0592 17434.2 1
173.0961 105415.8 7
174.0675 33041.1 2
174.1038 49505.7 3
175.0752 140537.9 9
176.0873 93488.6 6
178.1025 51904.4 3
185.0954 23950.4 1
187.0757 16938.4 1
188.0842 15311.6 1
189.0927 46057.4 3
190.1004 25876.6 1
202.1027 86200.6 5
203.1068 16591.2 1
204.1181 768218.8 51
216.1017 29939.9 2
232.1329 74637.8 5
298.1598 41055.4 2
340.1712 18628.8 1
//
