ACCESSION: MSBNK-LCSB-LU047902
RECORD_TITLE: AVE5638; LC-ESI-QFT; MS2; CE: 30; 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 8474
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8472
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 16088742
MS$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$SPLASH: splash10-0udi-2129000000-a01bdf1ec01b66ae7c25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.37
55.0542 C4H7+ 1 55.0542 -0.39
56.0495 C3H6N+ 1 56.0495 -0.38
58.0651 C3H8N+ 1 58.0651 -0.12
67.0541 C5H7+ 1 67.0542 -1.5
81.0335 C5H5O+ 2 81.0335 0.22
82.0651 C5H8N+ 2 82.0651 -0.64
84.0807 C5H10N+ 2 84.0808 -0.36
91.0542 C7H7+ 2 91.0542 -0.32
95.0128 C5H3O2+ 1 95.0128 0.92
95.0492 C6H7O+ 2 95.0491 0.18
98.06 C5H8NO+ 2 98.06 -0.57
109.0448 C7H6F+ 1 109.0448 -0.02
110.06 C6H8NO+ 2 110.06 -0.7
117.0699 C9H9+ 2 117.0699 -0.01
123.0241 C7H4FO+ 2 123.0241 0.31
124.0756 C7H10NO+ 2 124.0757 -0.86
129.0697 C10H9+ 2 129.0699 -1.09
131.0855 C10H11+ 2 131.0855 -0.34
133.0448 C9H6F+ 1 133.0448 -0.13
141.0699 C11H9+ 2 141.0699 0.52
143.0855 C11H11+ 2 143.0855 -0.3
145.1013 C11H13+ 2 145.1012 0.68
147.0241 C9H4FO+ 2 147.0241 0.19
155.0853 C12H11+ 2 155.0855 -1.34
157.0444 C11H6F+ 1 157.0448 -2.51
157.1011 C12H13+ 2 157.1012 -0.41
170.0527 C12H7F+ 1 170.0526 0.6
171.0603 C12H8F+ 1 171.0605 -0.63
172.0753 C11H10NO+ 2 172.0757 -2.09
172.1119 C12H14N+ 2 172.1121 -0.9
174.1277 C12H16N+ 2 174.1277 -0.24
179.0855 C14H11+ 2 179.0855 -0.01
181.1011 C14H13+ 2 181.1012 -0.32
190.1224 C12H16NO+ 2 190.1226 -1.11
191.0857 C15H11+ 2 191.0855 0.84
193.1012 C15H13+ 2 193.1012 0.32
199.0553 C13H8FO+ 2 199.0554 -0.32
200.1069 C13H14NO+ 2 200.107 -0.38
201.0711 C13H10FO+ 2 201.071 0.5
204.1377 C13H18NO+ 2 204.1383 -2.81
209.0764 C15H10F+ 1 209.0761 1.36
210.1276 C15H16N+ 2 210.1277 -0.52
213.0345 C13H6FO2+ 2 213.0346 -0.55
217.1334 C13H17N2O+ 2 217.1335 -0.68
218.1177 C13H16NO2+ 1 218.1176 0.78
226.0782 C18H10+ 2 226.0777 2.2
227.0508 C14H8FO2+ 2 227.0503 2.13
227.0856 C18H11+ 2 227.0855 0.41
230.0616 C13H9FNO2+ 2 230.0612 1.86
233.076 C17H10F+ 1 233.0761 -0.6
235.0913 C17H12F+ 1 235.0918 -1.84
238.1223 C16H16NO+ 2 238.1226 -1.28
242.061 C14H9FNO2+ 2 242.0612 -0.79
244.0689 C18H9F+ 1 244.0683 2.49
246.0832 C18H11F+ 2 246.0839 -3.01
247.0916 C18H12F+ 1 247.0918 -0.5
248.0993 C18H13F+ 1 248.0996 -1.15
249.1074 C18H14F+ 1 249.1074 -0.02
253.1013 C20H13+ 2 253.1012 0.57
255.0805 C19H11O+ 2 255.0804 0.41
256.1332 C16H18NO2+ 2 256.1332 0
257.0769 C19H10F+ 1 257.0761 3.11
258.0833 C19H11F+ 2 258.0839 -2.38
259.0915 C19H12F+ 2 259.0918 -0.88
260.0996 C19H13F+ 1 260.0996 0.26
261.1075 C19H14F+ 1 261.1074 0.34
270.0839 C20H11F+ 2 270.0839 -0.24
271.0916 C20H12F+ 2 271.0918 -0.73
272.0997 C20H13F+ 1 272.0996 0.58
273.1072 C20H14F+ 2 273.1074 -0.69
274.1148 C20H15F+ 2 274.1152 -1.39
275.0866 C19H12FO+ 2 275.0867 -0.39
275.1226 C20H16F+ 2 275.1231 -1.53
277.1012 C22H13+ 3 277.1012 0.14
284.1002 C21H13F+ 1 284.0996 2.27
285.1073 C21H14F+ 2 285.1074 -0.45
286.1155 C21H15F+ 2 286.1152 0.79
287.087 C20H12FO+ 2 287.0867 1
287.1228 C21H16F+ 2 287.1231 -0.95
289.1024 C20H14FO+ 2 289.1023 0.18
290.0972 C19H13FNO+ 2 290.0976 -1.22
292.1489 C20H19FN+ 2 292.1496 -2.35
297.1078 C22H14F+ 2 297.1074 1.39
299.1225 C22H16F+ 2 299.1231 -1.95
300.1308 C22H17F+ 2 300.1309 -0.15
301.1026 C21H14FO+ 2 301.1023 1.06
301.1383 C22H18F+ 2 301.1387 -1.51
303.0814 C20H12FO2+ 2 303.0816 -0.5
311.1234 C23H16F+ 2 311.1231 1.03
313.102 C22H14FO+ 2 313.1023 -1.06
313.1382 C23H18F+ 3 313.1387 -1.68
314.1333 C22H17FN+ 2 314.134 -2.18
315.1183 C22H16FO+ 2 315.118 1.2
316.1495 C22H19FN+ 2 316.1496 -0.21
317.1345 C22H18FO+ 2 317.1336 2.66
318.1292 C21H17FNO+ 2 318.1289 0.9
325.1035 C23H14FO+ 1 325.1023 3.54
329.1341 C23H18FO+ 1 329.1336 1.42
330.1643 C23H21FN+ 2 330.1653 -2.89
331.1128 C22H16FO2+ 2 331.1129 -0.2
335.1083 C24H15O2+ 2 335.1067 5.02
338.1531 C24H20NO+ 2 338.1539 -2.45
339.1179 C24H16FO+ 2 339.118 -0.3
340.1493 C24H19FN+ 2 340.1496 -0.98
341.1332 C24H18FO+ 2 341.1336 -1.17
344.1437 C23H19FNO+ 1 344.1445 -2.32
347.1919 C23H24FN2+ 1 347.1918 0.32
358.16 C24H21FNO+ 1 358.1602 -0.46
366.149 C25H20NO2+ 2 366.1489 0.46
375.1864 C24H24FN2O+ 1 375.1867 -0.9
386.1551 C25H21FNO2+ 1 386.1551 -0.03
403.1817 C25H24FN2O2+ 1 403.1816 0.29
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
55.0178 6609.3 1
55.0542 41783.5 9
56.0495 1449236.4 322
58.0651 25103.1 5
67.0541 14489.5 3
81.0335 5993.5 1
82.0651 215927.2 48
84.0807 214216.6 47
91.0542 10930.4 2
95.0128 4907.4 1
95.0492 6130.7 1
98.06 77061.7 17
109.0448 19704 4
110.06 44580.1 9
117.0699 12835.1 2
123.0241 16134 3
124.0756 18374.7 4
129.0697 13105 2
131.0855 195348.6 43
133.0448 8605.3 1
141.0699 4609.4 1
143.0855 23332.8 5
145.1013 4495.7 1
147.0241 9519.3 2
155.0853 33580.4 7
157.0444 15512.2 3
157.1011 44206.4 9
170.0527 8464.4 1
171.0603 139335 31
172.0753 13515 3
172.1119 100101.9 22
174.1277 158192 35
179.0855 34846.8 7
181.1011 8566.2 1
190.1224 17606.9 3
191.0857 7798.8 1
193.1012 5073.8 1
199.0553 374985 83
200.1069 113973.5 25
201.0711 4551.8 1
204.1377 4707.7 1
209.0764 5745.1 1
210.1276 42583.1 9
213.0345 485861.1 108
217.1334 218292.9 48
218.1177 17439 3
226.0782 10339.1 2
227.0508 15814.7 3
227.0856 11732.7 2
230.0616 4556.3 1
233.076 35247.6 7
235.0913 23787 5
238.1223 58646.1 13
242.061 36053.5 8
244.0689 7096 1
246.0832 27485.5 6
247.0916 244859.4 54
248.0993 7980.4 1
249.1074 7847 1
253.1013 4887.7 1
255.0805 9624.6 2
256.1332 30492 6
257.0769 9058 2
258.0833 5875.2 1
259.0915 43370.1 9
260.0996 6977.8 1
261.1075 68432.3 15
270.0839 6267.2 1
271.0916 22869.6 5
272.0997 12917.6 2
273.1072 99221.8 22
274.1148 4513.8 1
275.0866 126923.4 28
275.1226 44374.7 9
277.1012 5667.9 1
284.1002 6015.7 1
285.1073 48411.7 10
286.1155 14195.6 3
287.087 12965.4 2
287.1228 64519.1 14
289.1024 59529.9 13
290.0972 17769.2 3
292.1489 6909.4 1
297.1078 30623.4 6
299.1225 30836 6
300.1308 12963.8 2
301.1026 22364.3 4
301.1383 9393.7 2
303.0814 4488793 999
311.1234 13008.9 2
313.102 11447.3 2
313.1382 20055.9 4
314.1333 15261.9 3
315.1183 54181.4 12
316.1495 74486.2 16
317.1345 7575.8 1
318.1292 31244.4 6
325.1035 6176.1 1
329.1341 23669.4 5
330.1643 40709.8 9
331.1128 443378.8 98
335.1083 19227.3 4
338.1531 13607.4 3
339.1179 7568.9 1
340.1493 22360.6 4
341.1332 24635.5 5
344.1437 18623.5 4
347.1919 12719.1 2
358.16 850504.2 189
366.149 12330.7 2
375.1864 13121.2 2
386.1551 1479220 329
403.1817 461202.8 102
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