ACCESSION: MSBNK-LCSB-LU089306
RECORD_TITLE: Volinanserin; LC-ESI-QFT; MS2; CE: 90; 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_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7066
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7062
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13.634 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 374.2126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32768285
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: splash10-0udi-2900000000-96a354059ee25cb14535
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.95
53.0386 C4H5+ 1 53.0386 0
55.0178 C3H3O+ 1 55.0178 -0.84
55.0542 C4H7+ 1 55.0542 0.05
56.0494 C3H6N+ 1 56.0495 -0.56
58.0651 C3H8N+ 1 58.0651 -0.01
65.0385 C5H5+ 1 65.0386 -0.75
66.0463 C5H6+ 1 66.0464 -1.26
67.0417 C4H5N+ 1 67.0417 0.01
67.0542 C5H7+ 1 67.0542 -0.6
68.0494 C4H6N+ 1 68.0495 -0.92
69.0698 C5H9+ 1 69.0699 -0.43
70.0651 C4H8N+ 1 70.0651 -0.95
75.0228 C6H3+ 1 75.0229 -1.99
77.0384 C6H5+ 1 77.0386 -1.64
78.0464 C6H6+ 2 78.0464 0.53
79.0542 C6H7+ 1 79.0542 -0.57
80.0494 C5H6N+ 2 80.0495 -0.54
80.062 C6H8+ 1 80.0621 -1.24
81.0335 C5H5O+ 2 81.0335 -0.03
81.0572 C5H7N+ 1 81.0573 -1.14
81.0698 C6H9+ 2 81.0699 -0.8
82.0651 C5H8N+ 2 82.0651 -0.26
84.0807 C5H10N+ 2 84.0808 -0.38
89.0385 C7H5+ 2 89.0386 -1.24
91.0542 C7H7+ 2 91.0542 -0.43
93.0699 C7H9+ 2 93.0699 0.27
94.0413 C6H6O+ 2 94.0413 -0.27
94.0651 C6H8N+ 2 94.0651 -0.33
95.0491 C6H7O+ 2 95.0491 -0.4
95.0728 C6H9N+ 2 95.073 -1.1
96.0807 C6H10N+ 2 96.0808 -0.49
97.0448 C6H6F+ 1 97.0448 -0.03
98.0964 C6H12N+ 2 98.0964 -0.33
102.0464 C8H6+ 2 102.0464 0.46
103.0541 C8H7+ 2 103.0542 -0.76
105.0697 C8H9+ 2 105.0699 -1.46
106.0414 C7H6O+ 2 106.0413 0.84
107.049 C7H7O+ 2 107.0491 -0.91
108.0568 C7H8O+ 2 108.057 -1.21
108.0807 C7H10N+ 2 108.0808 -0.77
109.0283 C6H5O2+ 2 109.0284 -0.8
109.0448 C7H6F+ 1 109.0448 -0.27
109.0647 C7H9O+ 2 109.0648 -0.6
115.0542 C9H7+ 2 115.0542 -0.56
116.062 C9H8+ 2 116.0621 -0.84
117.0573 C8H7N+ 2 117.0573 0.08
117.0698 C9H9+ 2 117.0699 -0.72
119.0492 C8H7O+ 2 119.0491 0.41
119.0857 C9H11+ 2 119.0855 1.04
121.0448 C8H6F+ 1 121.0448 -0.36
121.0647 C8H9O+ 2 121.0648 -0.4
122.0361 C7H6O2+ 2 122.0362 -1.22
122.0527 C8H7F+ 1 122.0526 0.44
123.0604 C8H8F+ 1 123.0605 -0.83
124.0517 C7H8O2+ 2 124.0519 -1.07
128.0619 C10H8+ 2 128.0621 -0.82
129.0698 C10H9+ 2 129.0699 -0.67
130.065 C9H8N+ 2 130.0651 -1.08
130.0778 C10H10+ 2 130.0777 0.42
131.049 C9H7O+ 2 131.0491 -0.77
131.0854 C10H11+ 2 131.0855 -0.72
132.0569 C9H8O+ 2 132.057 -0.28
132.0806 C9H10N+ 2 132.0808 -1.71
133.0447 C9H6F+ 1 133.0448 -0.62
133.0647 C9H9O+ 2 133.0648 -0.83
135.0438 C8H7O2+ 2 135.0441 -1.6
135.0601 C9H8F+ 1 135.0605 -2.93
136.0518 C8H8O2+ 2 136.0519 -0.45
137.0594 C8H9O2+ 2 137.0597 -1.98
139.0753 C8H11O2+ 2 139.0754 -0.36
141.0697 C11H9+ 2 141.0699 -1.32
142.0776 C11H10+ 2 142.0777 -0.64
143.0491 C10H7O+ 2 143.0491 -0.03
143.0854 C11H11+ 2 143.0855 -1.04
144.0568 C10H8O+ 2 144.057 -0.96
145.0646 C10H9O+ 2 145.0648 -1.03
146.0526 C10H7F+ 1 146.0526 0.02
146.0726 C10H10O+ 2 146.0726 -0.17
147.0438 C9H7O2+ 2 147.0441 -1.44
147.0601 C10H8F+ 1 147.0605 -2.35
147.0803 C10H11O+ 2 147.0804 -1.19
148.0557 C9H7FN+ 1 148.0557 -0.02
149.0596 C9H9O2+ 2 149.0597 -0.77
150.0716 C9H9FN+ 1 150.0714 1.44
151.0391 C8H7O3+ 1 151.039 1.06
151.0752 C9H11O2+ 2 151.0754 -0.92
152.0869 C9H11FN+ 1 152.087 -0.75
153.0696 C12H9+ 2 153.0699 -1.69
157.0647 C11H9O+ 2 157.0648 -0.45
158.0726 C11H10O+ 2 158.0726 -0.13
159.0438 C10H7O2+ 2 159.0441 -1.5
159.0804 C11H11O+ 2 159.0804 -0.5
160.0518 C10H8O2+ 2 160.0519 -0.42
160.0881 C11H12O+ 2 160.0883 -0.85
161.0593 C10H9O2+ 2 161.0597 -2.48
162.0713 C10H9FN+ 1 162.0714 -0.61
170.0724 C12H10O+ 2 170.0726 -1.16
171.0806 C12H11O+ 2 171.0804 1.01
173.0598 C11H9O2+ 2 173.0597 0.56
173.096 C12H13O+ 2 173.0961 -0.37
174.0671 C11H10O2+ 2 174.0675 -2.67
175.075 C11H11O2+ 2 175.0754 -1.76
176.0871 C11H11FN+ 1 176.087 0.39
189.0941 C9H14FO3+ 2 189.0921 10.49
202.1027 C13H13FN+ 2 202.1027 0.15
204.1181 C13H15FN+ 2 204.1183 -1.07
216.1018 C13H14NO2+ 2 216.1019 -0.56
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
51.023 32965.9 2
53.0386 937151.2 58
55.0178 68655.1 4
55.0542 95612.1 5
56.0494 114628.8 7
58.0651 19788.4 1
65.0385 191672.7 11
66.0463 23326.3 1
67.0417 55092.3 3
67.0542 286300.1 17
68.0494 41180.1 2
69.0698 44325.6 2
70.0651 157356.3 9
75.0228 49033.1 3
77.0384 456865.6 28
78.0464 60653.9 3
79.0542 188773.4 11
80.0494 133583.5 8
80.062 25879.6 1
81.0335 119107.6 7
81.0572 28656.6 1
81.0698 54746.1 3
82.0651 357936.5 22
84.0807 316673.5 19
89.0385 16189.1 1
91.0542 999700.9 61
93.0699 63421.1 3
94.0413 141184.6 8
94.0651 204405.1 12
95.0491 3246473.5 201
95.0728 231566.4 14
96.0807 206070.3 12
97.0448 285161.5 17
98.0964 657943.6 40
102.0464 433748 26
103.0541 16116847 999
105.0697 133009.2 8
106.0414 32248.3 1
107.049 263095.1 16
108.0568 87068.6 5
108.0807 28439.6 1
109.0283 55639.7 3
109.0448 442829.2 27
109.0647 107317.5 6
115.0542 367763.3 22
116.062 78770.2 4
117.0573 45426.5 2
117.0698 125401.1 7
119.0492 84444.8 5
119.0857 39685.2 2
121.0448 226075.1 14
121.0647 162713.8 10
122.0361 44631.9 2
122.0527 57591.3 3
123.0604 6991716.5 433
124.0517 84439.8 5
128.0619 214955.1 13
129.0698 265973.7 16
130.065 24430.8 1
130.0778 53781.7 3
131.049 126011.1 7
131.0854 104486.6 6
132.0569 30044.5 1
132.0806 17527 1
133.0447 55770.6 3
133.0647 72986.8 4
135.0438 1030921.8 63
135.0601 59291.5 3
136.0518 1342258.2 83
137.0594 142539.4 8
139.0753 20054.7 1
141.0697 66756.7 4
142.0776 21075.7 1
143.0491 71554.1 4
143.0854 86221.2 5
144.0568 189187.5 11
145.0646 169044.9 10
146.0526 28091.3 1
146.0726 53095.1 3
147.0438 27561.4 1
147.0601 26916.7 1
147.0803 69055.8 4
148.0557 142838.7 8
149.0596 28951.7 1
150.0716 113884.2 7
151.0391 22127.9 1
151.0752 173805.4 10
152.0869 28150 1
153.0696 20714.9 1
157.0647 103729.3 6
158.0726 131081.4 8
159.0438 27076.4 1
159.0804 341665.4 21
160.0518 25135.4 1
160.0881 22129.4 1
161.0593 102655.1 6
162.0713 26369 1
170.0724 26069.8 1
171.0806 42075.5 2
173.0598 17139.5 1
173.096 51384.6 3
174.0671 16640.8 1
175.075 97291.5 6
176.0871 36948.7 2
189.0941 20222.6 1
202.1027 36009.9 2
204.1181 81393.6 5
216.1018 31097.2 1
//
