ACCESSION: MSBNK-LCSB-LU047905
RECORD_TITLE: AVE5638; 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 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 8421
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8418
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.173 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15490480
MS$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$SPLASH: splash10-0a4i-1930000000-4c568d429c3b45fb1467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.44
55.0179 C3H3O+ 1 55.0178 0.6
55.0543 C4H7+ 1 55.0542 0.65
56.0495 C3H6N+ 1 56.0495 0.57
65.0386 C5H5+ 1 65.0386 0.45
67.0416 C4H5N+ 1 67.0417 -0.66
67.0542 C5H7+ 1 67.0542 0.32
79.0179 C5H3O+ 2 79.0178 0.29
79.0542 C6H7+ 2 79.0542 -0.5
80.0494 C5H6N+ 1 80.0495 -0.88
81.0335 C5H5O+ 2 81.0335 0.69
82.0651 C5H8N+ 2 82.0651 0.29
83.029 C5H4F+ 1 83.0292 -2.02
84.0809 C5H10N+ 2 84.0808 1.37
91.0543 C7H7+ 2 91.0542 0.52
95.0128 C5H3O2+ 1 95.0128 0.76
95.0493 C6H7O+ 2 95.0491 1.15
103.0542 C8H7+ 2 103.0542 0.22
105.0335 C7H5O+ 2 105.0335 0.36
105.0699 C8H9+ 2 105.0699 0.21
107.0292 C7H4F+ 1 107.0292 0.83
109.0449 C7H6F+ 1 109.0448 0.61
115.0543 C9H7+ 2 115.0542 0.25
116.0621 C9H8+ 2 116.0621 0.28
117.0699 C9H9+ 2 117.0699 0.19
118.065 C8H8N+ 2 118.0651 -1.37
119.0855 C9H11+ 2 119.0855 0.06
121.0447 C8H6F+ 1 121.0448 -0.96
123.0243 C7H4FO+ 2 123.0241 2.17
127.0542 C10H7+ 2 127.0542 -0.5
128.0621 C10H8+ 2 128.0621 0.07
129.0699 C10H9+ 2 129.0699 -0.15
130.0651 C9H8N+ 2 130.0651 0.13
131.0292 C9H4F+ 1 131.0292 0.06
131.0493 C9H7O+ 2 131.0491 1.24
131.073 C9H9N+ 2 131.073 0.15
131.0856 C10H11+ 2 131.0855 0.48
133.0448 C9H6F+ 1 133.0448 0.1
141.0699 C11H9+ 2 141.0699 0.52
142.0653 C10H8N+ 2 142.0651 1.52
142.0778 C11H10+ 2 142.0777 0.64
143.0731 C10H9N+ 2 143.073 1.21
143.0859 C11H11+ 2 143.0855 2.47
144.0808 C10H10N+ 2 144.0808 -0.16
145.0449 C10H6F+ 1 145.0448 0.41
145.0651 C10H9O+ 2 145.0648 2.01
146.0527 C10H7F+ 1 146.0526 0.74
147.0242 C9H4FO+ 2 147.0241 0.71
147.0605 C10H8F+ 1 147.0605 0.13
150.0464 C12H6+ 2 150.0464 0.03
151.0543 C12H7+ 2 151.0542 0.76
152.062 C12H8+ 2 152.0621 -0.23
153.0697 C12H9+ 2 153.0699 -1.2
154.0778 C12H10+ 2 154.0777 0.8
155.0492 C11H7O+ 2 155.0491 0.29
155.0606 C10H7N2+ 2 155.0604 1.15
155.0856 C12H11+ 2 155.0855 0.53
156.0369 C11H5F+ 1 156.037 -0.59
156.0813 C11H10N+ 2 156.0808 3.1
157.0449 C11H6F+ 1 157.0448 0.41
159.0602 C11H8F+ 1 159.0605 -1.76
165.07 C13H9+ 2 165.0699 0.68
166.0775 C13H10+ 2 166.0777 -0.96
167.0855 C13H11+ 2 167.0855 -0.03
169.0649 C12H9O+ 2 169.0648 0.51
170.0527 C12H7F+ 1 170.0526 0.24
171.0604 C12H8F+ 1 171.0605 -0.1
172.0754 C11H10NO+ 2 172.0757 -1.56
172.1121 C12H14N+ 2 172.1121 -0.1
173.0516 C10H6FN2+ 1 173.051 3.76
177.0703 C14H9+ 2 177.0699 2.37
178.0777 C14H10+ 2 178.0777 -0.29
179.0604 C12H7N2+ 2 179.0604 0.36
179.0856 C14H11+ 2 179.0855 0.33
181.0645 C13H9O+ 2 181.0648 -1.87
183.0607 C13H8F+ 1 183.0605 1.42
183.0803 C13H11O+ 2 183.0804 -0.65
185.0632 C12H8FN+ 1 185.0635 -2.01
187.0557 C12H8FO+ 2 187.0554 1.51
189.0697 C15H9+ 2 189.0699 -1.14
190.0776 C15H10+ 2 190.0777 -0.62
191.0857 C15H11+ 2 191.0855 0.76
196.0687 C14H9F+ 1 196.0683 2.05
197.0508 C12H6FN2+ 1 197.051 -0.92
199.0555 C13H8FO+ 2 199.0554 0.45
202.0782 C16H10+ 2 202.0777 2.63
203.0858 C16H11+ 2 203.0855 1.14
209.0761 C15H10F+ 1 209.0761 -0.24
213.0347 C13H6FO2+ 2 213.0346 0.31
215.0856 C17H11+ 2 215.0855 0.46
220.0683 C16H9F+ 1 220.0683 0.13
221.0762 C16H10F+ 1 221.0761 0.22
225.0705 C15H10FO+ 2 225.071 -2.48
226.0778 C18H10+ 2 226.0777 0.38
227.0509 C14H8FO2+ 2 227.0503 2.53
227.0856 C18H11+ 2 227.0855 0.14
228.0931 C18H12+ 2 228.0934 -1.11
233.0761 C17H10F+ 1 233.0761 0.05
234.0841 C17H11F+ 1 234.0839 0.53
235.0916 C17H12F+ 1 235.0918 -0.48
239.0859 C19H11+ 2 239.0855 1.5
240.0935 C19H12+ 2 240.0934 0.76
241.1009 C19H13+ 2 241.1012 -1.06
244.0683 C18H9F+ 1 244.0683 0.11
245.0763 C18H10F+ 1 245.0761 0.7
246.084 C18H11F+ 1 246.0839 0.47
247.0918 C18H12F+ 1 247.0918 0.12
250.0781 C20H10+ 2 250.0777 1.55
252.0931 C20H12+ 2 252.0934 -0.9
253.1015 C20H13+ 2 253.1012 1.24
255.0802 C19H11O+ 2 255.0804 -1.09
257.0762 C19H10F+ 1 257.0761 0.5
258.084 C19H11F+ 1 258.0839 0.46
259.0765 C18H11O2+ 2 259.0754 4.58
259.0919 C19H12F+ 1 259.0918 0.65
260.0997 C19H13F+ 1 260.0996 0.49
261.1071 C19H14F+ 2 261.1074 -1.3
265.1011 C21H13+ 3 265.1012 -0.31
268.0879 C20H12O+ 2 268.0883 -1.18
270.084 C20H11F+ 1 270.0839 0.21
271.0917 C20H12F+ 2 271.0918 -0.05
272.0999 C20H13F+ 1 272.0996 1.14
273.0711 C19H10FO+ 2 273.071 0.35
273.1076 C20H14F+ 1 273.1074 0.54
274.0793 C19H11FO+ 2 274.0788 1.76
275.0869 C19H12FO+ 2 275.0867 0.72
276.0931 C22H12+ 3 276.0934 -0.93
283.0924 C21H12F+ 1 283.0918 2.2
283.1114 C21H15O+ 2 283.1117 -1.34
284.1009 C21H13F+ 1 284.0996 4.63
285.1083 C21H14F+ 1 285.1074 3.08
287.0863 C20H12FO+ 2 287.0867 -1.34
294.084 C22H11F+ 2 294.0839 0.27
295.0915 C22H12F+ 2 295.0918 -0.7
297.1076 C22H14F+ 2 297.1074 0.67
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
53.0387 13240 2
55.0179 37595.9 6
55.0543 95704.7 16
56.0495 514356.5 89
65.0386 15588.8 2
67.0416 9491.7 1
67.0542 18238.1 3
79.0179 10547.2 1
79.0542 9399 1
80.0494 11391.6 1
81.0335 21590.9 3
82.0651 49987.8 8
83.029 13241.3 2
84.0809 17678.2 3
91.0543 477467.1 83
95.0128 52359.1 9
95.0493 11078.6 1
103.0542 32826.8 5
105.0335 8205.9 1
105.0699 14176.2 2
107.0292 10480 1
109.0449 104007.8 18
115.0543 105866.8 18
116.0621 114436.8 19
117.0699 50784.2 8
118.065 21593.2 3
119.0855 5999.3 1
121.0447 18115.4 3
123.0243 18025.1 3
127.0542 7781 1
128.0621 103839.7 18
129.0699 131676.3 22
130.0651 24882 4
131.0292 7755.8 1
131.0493 9199.5 1
131.073 6391 1
131.0856 79266.9 13
133.0448 75339.7 13
141.0699 57642.2 10
142.0653 6688.4 1
142.0778 74860 13
143.0731 38439.2 6
143.0859 15429.5 2
144.0808 39196.3 6
145.0449 16578.7 2
145.0651 17302.5 3
146.0527 10901.3 1
147.0242 57072.9 9
147.0605 10633.7 1
150.0464 12740.6 2
151.0543 17548.2 3
152.062 35966.2 6
153.0697 31634.8 5
154.0778 12066.4 2
155.0492 7477.1 1
155.0606 27663.7 4
155.0856 28098.3 4
156.0369 8391.4 1
156.0813 25549.6 4
157.0449 5732332.5 999
159.0602 24954.2 4
165.07 67511.2 11
166.0775 8325 1
167.0855 12542.2 2
169.0649 175669.7 30
170.0527 839303.1 146
171.0604 148274.9 25
172.0754 7117.8 1
172.1121 21909.6 3
173.0516 16772.2 2
177.0703 6619.4 1
178.0777 29682.2 5
179.0604 43824.1 7
179.0856 13155.9 2
181.0645 7514.3 1
183.0607 19242.1 3
183.0803 6809 1
185.0632 6432.4 1
187.0557 28714.8 5
189.0697 10632.9 1
190.0776 11445.5 1
191.0857 15251.5 2
196.0687 11972.1 2
197.0508 11137 1
199.0555 155522.8 27
202.0782 14078.1 2
203.0858 7217.2 1
209.0761 11565.8 2
213.0347 210893 36
215.0856 18033.3 3
220.0683 82890.5 14
221.0762 25531.2 4
225.0705 6311 1
226.0778 702420.6 122
227.0509 14800.8 2
227.0856 171514.9 29
228.0931 11255.2 1
233.0761 144348.7 25
234.0841 11796.4 2
235.0916 21764.5 3
239.0859 51368.6 8
240.0935 10551.6 1
241.1009 9526.2 1
244.0683 33949.4 5
245.0763 103807.1 18
246.084 1084048.9 188
247.0918 222939.8 38
250.0781 6918.6 1
252.0931 39314.9 6
253.1015 13730.2 2
255.0802 25842.3 4
257.0762 136582.2 23
258.084 46031.8 8
259.0765 6368.8 1
259.0919 109541.9 19
260.0997 19752.4 3
261.1071 6769.9 1
265.1011 20882.2 3
268.0879 6912.1 1
270.084 148499 25
271.0917 75099.5 13
272.0999 21291.2 3
273.0711 26513.6 4
273.1076 16155.6 2
274.0793 18915.3 3
275.0869 23085.4 4
276.0931 6204.4 1
283.0924 52820.5 9
283.1114 9094.2 1
284.1009 16911.3 2
285.1083 25029.4 4
287.0863 8226.7 1
294.084 10597.2 1
295.0915 16481 2
297.1076 7897.3 1
//
