ACCESSION: MSBNK-LCSB-LU047906
RECORD_TITLE: AVE5638; 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 479
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8392
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8390
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: AVE5638
CH$NAME: 1-{3-[1-({5-[(2-Fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine
CH$NAME: [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H23FN2O2
CH$EXACT_MASS: 402.1744
CH$SMILES: NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC=C(O1)C#CC1=CC=CC=C1F
CH$IUPAC: InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
CH$LINK: PUBCHEM
CID:9801235
CH$LINK: INCHIKEY
FTLQSQQQFMZPKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7976997
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.173 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 403.1816
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14626970.25
MS$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$SPLASH: splash10-0a4i-1920000000-28241e9d3de3b61d7718
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.15
55.0178 C3H3O+ 1 55.0178 -0.17
55.0543 C4H7+ 1 55.0542 0.51
56.0495 C3H6N+ 1 56.0495 0.17
65.0385 C5H5+ 1 65.0386 -1.08
67.0416 C4H5N+ 1 67.0417 -1
67.0542 C5H7+ 1 67.0542 0.09
79.0178 C5H3O+ 2 79.0178 -0.49
79.0542 C6H7+ 2 79.0542 -0.11
80.0495 C5H6N+ 2 80.0495 -0.31
81.0334 C5H5O+ 1 81.0335 -0.91
82.0651 C5H8N+ 2 82.0651 0.1
83.0291 C5H4F+ 1 83.0292 -0.55
87.023 C7H3+ 2 87.0229 0.38
91.0542 C7H7+ 2 91.0542 0.02
95.0128 C5H3O2+ 1 95.0128 -0.05
95.0491 C6H7O+ 2 95.0491 -0.06
103.0542 C8H7+ 2 103.0542 -0.23
105.0699 C8H9+ 2 105.0699 0.57
107.0291 C7H4F+ 1 107.0292 -0.23
109.0448 C7H6F+ 1 109.0448 0.12
115.0542 C9H7+ 2 115.0542 0.12
116.062 C9H8+ 2 116.0621 -0.11
117.0573 C8H7N+ 2 117.0573 -0.31
117.0698 C9H9+ 2 117.0699 -0.6
118.0651 C8H8N+ 2 118.0651 0.11
121.0448 C8H6F+ 1 121.0448 0.3
123.024 C7H4FO+ 2 123.0241 -0.25
125.0386 C10H5+ 2 125.0386 0.17
127.0542 C10H7+ 2 127.0542 -0.14
128.062 C10H8+ 2 128.0621 -0.77
129.0698 C10H9+ 2 129.0699 -0.38
130.0651 C9H8N+ 2 130.0651 -0.1
131.0292 C9H4F+ 1 131.0292 0.06
131.0855 C10H11+ 2 131.0855 0.01
133.0448 C9H6F+ 1 133.0448 -0.24
137.0386 C11H5+ 2 137.0386 0.01
141.0699 C11H9+ 2 141.0699 0.41
142.065 C10H8N+ 2 142.0651 -0.63
142.0777 C11H10+ 2 142.0777 -0.33
143.0729 C10H9N+ 2 143.073 -0.5
144.0806 C10H10N+ 2 144.0808 -1.11
145.0448 C10H6F+ 1 145.0448 0.1
145.0649 C10H9O+ 2 145.0648 0.43
146.0525 C10H7F+ 1 146.0526 -0.62
147.0241 C9H4FO+ 2 147.0241 0.19
150.0465 C12H6+ 2 150.0464 0.54
151.0543 C12H7+ 2 151.0542 0.45
152.062 C12H8+ 2 152.0621 -0.23
153.0699 C12H9+ 2 153.0699 -0.01
155.0605 C10H7N2+ 2 155.0604 0.56
155.0856 C12H11+ 2 155.0855 0.53
156.0368 C11H5F+ 1 156.037 -0.88
156.0811 C11H10N+ 2 156.0808 1.83
157.0448 C11H6F+ 1 157.0448 -0.08
159.0605 C11H8F+ 1 159.0605 0.25
163.0555 C10H8FO+ 2 163.0554 0.65
165.0699 C13H9+ 2 165.0699 0.03
169.0648 C12H9O+ 2 169.0648 0.24
170.0526 C12H7F+ 1 170.0526 -0.21
171.0605 C12H8F+ 1 171.0605 0.52
173.0512 C10H6FN2+ 1 173.051 1.2
176.0625 C14H8+ 2 176.0621 2.36
178.0775 C14H10+ 2 178.0777 -1.15
179.0604 C12H7N2+ 2 179.0604 0.36
179.0855 C14H11+ 2 179.0855 0.07
183.0605 C13H8F+ 1 183.0605 0.5
187.0555 C12H8FO+ 2 187.0554 0.86
189.0695 C15H9+ 2 189.0699 -2.02
190.0774 C15H10+ 2 190.0777 -1.75
191.0852 C15H11+ 2 191.0855 -1.88
196.0685 C14H9F+ 1 196.0683 0.96
197.0506 C12H6FN2+ 1 197.051 -1.93
199.0552 C13H8FO+ 2 199.0554 -0.93
202.0778 C16H10+ 2 202.0777 0.67
209.0762 C15H10F+ 1 209.0761 0.49
213.0345 C13H6FO2+ 2 213.0346 -0.62
215.0853 C17H11+ 2 215.0855 -0.96
220.0682 C16H9F+ 1 220.0683 -0.43
221.0759 C16H10F+ 1 221.0761 -0.88
225.0701 C18H9+ 2 225.0699 1.17
226.0777 C18H10+ 2 226.0777 -0.02
227.0855 C18H11+ 2 227.0855 -0.2
228.0931 C18H12+ 2 228.0934 -1.24
231.0604 C17H8F+ 1 231.0605 -0.2
233.0761 C17H10F+ 1 233.0761 -0.01
235.0915 C17H12F+ 1 235.0918 -1
239.0855 C19H11+ 2 239.0855 -0.09
240.0932 C19H12+ 2 240.0934 -0.58
244.0683 C18H9F+ 1 244.0683 -0.07
245.0761 C18H10F+ 1 245.0761 0.14
246.0839 C18H11F+ 1 246.0839 -0.03
247.0915 C18H12F+ 1 247.0918 -0.87
250.078 C20H10+ 2 250.0777 1.19
252.0936 C20H12+ 2 252.0934 0.8
253.1014 C20H13+ 2 253.1012 0.75
255.0804 C19H11O+ 2 255.0804 -0.31
257.0761 C19H10F+ 1 257.0761 0.14
258.0837 C19H11F+ 2 258.0839 -0.73
259.0918 C19H12F+ 1 259.0918 0.18
263.0857 C21H11+ 2 263.0855 0.81
265.1009 C21H13+ 3 265.1012 -1.12
270.0839 C20H11F+ 2 270.0839 -0.24
271.0917 C20H12F+ 2 271.0918 -0.28
272.0995 C20H13F+ 2 272.0996 -0.31
273.0709 C19H10FO+ 2 273.071 -0.54
276.0934 C22H12+ 3 276.0934 0.07
283.0919 C21H12F+ 2 283.0918 0.48
284.0996 C21H13F+ 2 284.0996 0.23
294.0847 C22H11F+ 1 294.0839 2.55
295.0921 C22H12F+ 2 295.0918 1.27
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
53.0386 21458.2 3
55.0178 29453.4 4
55.0543 78369.7 12
56.0495 287956.9 44
65.0385 34337.7 5
67.0416 10499.4 1
67.0542 15430 2
79.0178 11083.9 1
79.0542 12584.4 1
80.0495 11137.6 1
81.0334 18855.2 2
82.0651 24316.1 3
83.0291 63315.3 9
87.023 9736 1
91.0542 502444.8 78
95.0128 39802.4 6
95.0491 18739.5 2
103.0542 37470.4 5
105.0699 14686.7 2
107.0291 73250.8 11
109.0448 95224.8 14
115.0542 155138 24
116.062 137580 21
117.0573 8623.2 1
117.0698 29560.8 4
118.0651 16564.5 2
121.0448 11511.3 1
123.024 11652.9 1
125.0386 13049.2 2
127.0542 11840.3 1
128.062 123803.1 19
129.0698 89632.1 13
130.0651 19898.5 3
131.0292 57587.6 8
131.0855 22953.9 3
133.0448 83259 12
137.0386 43880.1 6
141.0699 84032.4 13
142.065 8961.7 1
142.0777 45635.6 7
143.0729 33351.3 5
144.0806 17541.5 2
145.0448 31562 4
145.0649 23249 3
146.0525 11827.1 1
147.0241 79829.8 12
150.0465 55269.9 8
151.0543 18471.9 2
152.062 54869.9 8
153.0699 29851.9 4
155.0605 24181.5 3
155.0856 9933.1 1
156.0368 25193.5 3
156.0811 32482 5
157.0448 6408764 999
159.0605 11285 1
163.0555 11429.9 1
165.0699 82109.5 12
169.0648 167176.9 26
170.0526 880641.4 137
171.0605 46965 7
173.0512 24887.2 3
176.0625 6896 1
178.0775 29561.6 4
179.0604 43659 6
179.0855 10422.6 1
183.0605 26971.6 4
187.0555 38167.8 5
189.0695 20366.3 3
190.0774 6702.8 1
191.0852 8241.1 1
196.0685 11959.8 1
197.0506 13378.8 2
199.0552 36388.4 5
202.0778 21932.1 3
209.0762 12574.1 1
213.0345 14308.3 2
215.0853 17029 2
220.0682 115354.8 17
221.0759 14347.9 2
225.0701 6638.3 1
226.0777 670259.8 104
227.0855 46083.5 7
228.0931 12858.9 2
231.0604 11436.5 1
233.0761 125862.4 19
235.0915 7070.2 1
239.0855 73021.5 11
240.0932 7480.7 1
244.0683 101951.1 15
245.0761 152024.5 23
246.0839 878628.5 136
247.0915 35923.4 5
250.078 14650.2 2
252.0936 36900.4 5
253.1014 8146.1 1
255.0804 10389.7 1
257.0761 165899 25
258.0837 29600.1 4
259.0918 74678.4 11
263.0857 13642.3 2
265.1009 13960.9 2
270.0839 161897.8 25
271.0917 38676.5 6
272.0995 8224.3 1
273.0709 23382.5 3
276.0934 6893.7 1
283.0919 53218.9 8
284.0996 12402.1 1
294.0847 12831.9 2
295.0921 6429.3 1
//
