ACCESSION: MSBNK-LCSB-LU047903
RECORD_TITLE: AVE5638; LC-ESI-QFT; MS2; CE: 45; 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 8465
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8463
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 14199278.5
MS$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$SPLASH: splash10-06r2-2592000000-7f3e5df0baa3541a38dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.36
55.0178 C3H3O+ 1 55.0178 -0.58
55.0542 C4H7+ 1 55.0542 -0.32
56.0494 C3H6N+ 1 56.0495 -0.65
58.0651 C3H8N+ 1 58.0651 -0.12
65.0386 C5H5+ 1 65.0386 -0.37
67.0541 C5H7+ 1 67.0542 -1.73
68.0494 C4H6N+ 1 68.0495 -1.37
70.0651 C4H8N+ 1 70.0651 -0.53
79.0178 C5H3O+ 2 79.0178 -0.29
79.0542 C6H7+ 2 79.0542 -0.3
80.0494 C5H6N+ 1 80.0495 -1.16
81.0335 C5H5O+ 2 81.0335 -0.16
82.0651 C5H8N+ 2 82.0651 -0.64
84.0807 C5H10N+ 2 84.0808 -0.63
91.0542 C7H7+ 2 91.0542 -0.49
95.0127 C5H3O2+ 1 95.0128 -0.21
98.0599 C5H8NO+ 2 98.06 -0.96
105.0334 C7H5O+ 2 105.0335 -0.58
105.0699 C8H9+ 2 105.0699 0.21
109.0447 C7H6F+ 1 109.0448 -0.51
110.06 C6H8NO+ 2 110.06 -0.56
115.0541 C9H7+ 2 115.0542 -1.08
116.062 C9H8+ 2 116.0621 -0.31
117.0697 C9H9+ 2 117.0699 -1.18
118.0648 C8H8N+ 2 118.0651 -2.86
119.0854 C9H11+ 2 119.0855 -0.65
121.0446 C8H6F+ 1 121.0448 -1.46
123.024 C7H4FO+ 2 123.0241 -0.75
123.0602 C8H8F+ 1 123.0605 -1.99
124.0756 C7H10NO+ 2 124.0757 -0.67
128.062 C10H8+ 2 128.0621 -0.77
129.0697 C10H9+ 2 129.0699 -1.21
130.0649 C9H8N+ 2 130.0651 -1.86
131.0855 C10H11+ 2 131.0855 -0.57
133.0447 C9H6F+ 1 133.0448 -0.7
135.0602 C9H8F+ 1 135.0605 -2
141.0698 C11H9+ 2 141.0699 -0.78
142.0776 C11H10+ 2 142.0777 -0.43
143.0731 C10H9N+ 2 143.073 1.1
143.0855 C11H11+ 2 143.0855 -0.3
144.0806 C10H10N+ 2 144.0808 -1.11
144.0933 C11H12+ 2 144.0934 -0.39
145.0643 C10H9O+ 2 145.0648 -3.25
145.1011 C11H13+ 2 145.1012 -0.47
146.0598 C9H8NO+ 2 146.06 -1.31
147.0238 C9H4FO+ 2 147.0241 -1.58
147.0603 C10H8F+ 1 147.0605 -0.91
149.0394 C9H6FO+ 2 149.0397 -2.03
153.0698 C12H9+ 2 153.0699 -0.61
154.0777 C12H10+ 2 154.0777 -0.19
155.0488 C11H7O+ 2 155.0491 -2.17
155.0854 C12H11+ 2 155.0855 -0.95
157.0447 C11H6F+ 1 157.0448 -0.57
157.101 C12H13+ 2 157.1012 -1.19
158.0965 C11H12N+ 2 158.0964 0.4
159.0604 C11H8F+ 1 159.0605 -0.52
165.0697 C13H9+ 2 165.0699 -1.36
166.0777 C13H10+ 2 166.0777 -0.23
167.0856 C13H11+ 2 167.0855 0.16
168.0567 C12H8O+ 2 168.057 -1.41
169.0646 C12H9O+ 2 169.0648 -1.29
169.1013 C13H13+ 2 169.1012 0.55
170.0525 C12H7F+ 1 170.0526 -0.92
171.0603 C12H8F+ 1 171.0605 -0.9
172.0755 C11H10NO+ 2 172.0757 -1.2
172.1119 C12H14N+ 2 172.1121 -0.81
174.0712 C11H9FN+ 1 174.0714 -1
174.1277 C12H16N+ 2 174.1277 -0.42
178.0775 C14H10+ 2 178.0777 -0.97
179.0603 C12H7N2+ 2 179.0604 -0.32
179.0856 C14H11+ 2 179.0855 0.24
181.064 C13H9O+ 2 181.0648 -4.48
181.1011 C14H13+ 2 181.1012 -0.15
183.0604 C13H8F+ 1 183.0605 -0.33
183.0807 C13H11O+ 2 183.0804 1.68
186.071 C12H9FN+ 1 186.0714 -1.98
187.0551 C12H8FO+ 2 187.0554 -1.67
190.1223 C12H16NO+ 2 190.1226 -2
191.0853 C15H11+ 2 191.0855 -1.4
193.101 C15H13+ 2 193.1012 -0.78
194.0719 C14H10O+ 2 194.0726 -3.46
199.0553 C13H8FO+ 2 199.0554 -0.47
200.1069 C13H14NO+ 2 200.107 -0.38
201.0711 C13H10FO+ 2 201.071 0.19
202.0777 C16H10+ 2 202.0777 -0.24
203.0858 C16H11+ 2 203.0855 1.59
204.1377 C13H18NO+ 2 204.1383 -2.88
207.0802 C15H11O+ 2 207.0804 -1.17
209.0762 C15H10F+ 1 209.0761 0.42
210.1276 C15H16N+ 2 210.1277 -0.73
213.0345 C13H6FO2+ 2 213.0346 -0.76
214.066 C13H9FNO+ 2 214.0663 -1.4
215.0507 C13H8FO2+ 2 215.0503 2.14
215.0853 C17H11+ 2 215.0855 -1.24
217.1331 C13H17N2O+ 2 217.1335 -2.08
218.1175 C13H16NO2+ 1 218.1176 -0.34
219.0805 C16H11O+ 2 219.0804 0.32
220.0684 C16H9F+ 1 220.0683 0.75
221.0757 C16H10F+ 1 221.0761 -1.99
222.0844 C16H11F+ 1 222.0839 2.1
225.07 C18H9+ 2 225.0699 0.56
226.0774 C18H10+ 2 226.0777 -1.44
227.0503 C14H8FO2+ 2 227.0503 0.18
227.0853 C18H11+ 2 227.0855 -0.8
228.0933 C18H12+ 2 228.0934 -0.31
230.061 C13H9FNO2+ 2 230.0612 -0.59
233.0759 C17H10F+ 1 233.0761 -0.93
234.0835 C17H11F+ 1 234.0839 -1.94
235.0915 C17H12F+ 1 235.0918 -1.07
238.1221 C16H16NO+ 2 238.1226 -2.24
239.0855 C19H11+ 2 239.0855 -0.28
241.1013 C19H13+ 2 241.1012 0.59
242.0608 C14H9FNO2+ 2 242.0612 -1.61
244.0685 C18H9F+ 1 244.0683 0.93
245.0605 C17H9O2+ 2 245.0597 3.29
245.0762 C18H10F+ 1 245.0761 0.2
246.0838 C18H11F+ 1 246.0839 -0.46
247.0916 C18H12F+ 1 247.0918 -0.62
248.0992 C18H13F+ 2 248.0996 -1.4
249.1073 C18H14F+ 1 249.1074 -0.39
252.0931 C20H12+ 3 252.0934 -1.02
253.101 C20H13+ 2 253.1012 -0.87
255.0803 C19H11O+ 2 255.0804 -0.67
255.1159 C20H15+ 3 255.1168 -3.57
256.1341 C16H18NO2+ 2 256.1332 3.34
257.0758 C19H10F+ 2 257.0761 -1.05
258.0838 C19H11F+ 1 258.0839 -0.37
259.0915 C19H12F+ 2 259.0918 -0.88
260.0995 C19H13F+ 1 260.0996 -0.44
261.1072 C19H14F+ 2 261.1074 -0.71
262.1024 C18H13FN+ 2 262.1027 -1.09
265.1015 C21H13+ 2 265.1012 1.19
266.1084 C21H14+ 3 266.109 -2.3
270.0837 C20H11F+ 2 270.0839 -0.81
271.0915 C20H12F+ 2 271.0918 -0.95
272.0991 C20H13F+ 2 272.0996 -1.77
273.0709 C19H10FO+ 2 273.071 -0.32
273.1071 C20H14F+ 2 273.1074 -1.02
274.0789 C19H11FO+ 2 274.0788 0.2
274.1148 C20H15F+ 2 274.1152 -1.39
275.0865 C19H12FO+ 2 275.0867 -0.61
275.1222 C20H16F+ 2 275.1231 -2.97
276.0939 C22H12+ 2 276.0934 1.83
283.0914 C21H12F+ 2 283.0918 -1.35
283.1098 C21H15O+ 2 283.1117 -6.73
284.0998 C21H13F+ 2 284.0996 0.66
285.1072 C21H14F+ 2 285.1074 -0.88
286.0771 C23H10+ 3 286.0777 -2.12
286.1159 C21H15F+ 1 286.1152 2.29
287.0873 C20H12FO+ 2 287.0867 2.06
287.1234 C21H16F+ 1 287.1231 1.07
288.0942 C20H13FO+ 2 288.0945 -1.16
289.1022 C20H14FO+ 2 289.1023 -0.56
290.0974 C19H13FNO+ 2 290.0976 -0.69
292.148 C20H19FN+ 2 292.1496 -5.49
295.0918 C22H12F+ 2 295.0918 0.03
296.0993 C22H13F+ 2 296.0996 -0.83
297.1068 C22H14F+ 2 297.1074 -2.2
299.0871 C21H12FO+ 2 299.0867 1.34
299.1233 C22H16F+ 2 299.1231 0.7
300.0949 C21H13FO+ 2 300.0945 1.2
300.1305 C22H17F+ 2 300.1309 -1.37
301.103 C21H14FO+ 2 301.1023 2.27
301.1399 C22H18F+ 1 301.1387 4.07
302.1102 C21H15FO+ 2 302.1101 0.11
303.0814 C20H12FO2+ 2 303.0816 -0.6
308.0992 C23H13F+ 2 308.0996 -1.13
310.1148 C23H15F+ 2 310.1152 -1.49
311.124 C23H16F+ 1 311.1231 2.89
313.1393 C23H18F+ 2 313.1387 1.93
314.1099 C22H15FO+ 2 314.1101 -0.71
314.1331 C22H17FN+ 2 314.134 -2.67
315.1187 C22H16FO+ 2 315.118 2.17
316.149 C22H19FN+ 2 316.1496 -1.85
317.1346 C22H18FO+ 2 317.1336 3.24
318.1285 C21H17FNO+ 2 318.1289 -1.21
325.1036 C23H14FO+ 1 325.1023 3.92
329.133 C23H18FO+ 2 329.1336 -1.92
330.1636 C23H21FN+ 2 330.1653 -5.11
331.1128 C22H16FO2+ 2 331.1129 -0.29
338.154 C24H20NO+ 2 338.1539 0.26
339.1176 C24H16FO+ 2 339.118 -1.11
340.1492 C24H19FN+ 2 340.1496 -1.16
341.1322 C24H18FO+ 2 341.1336 -4.3
344.1441 C23H19FNO+ 1 344.1445 -1.25
349.1236 C25H17O2+ 2 349.1223 3.58
358.1601 C24H21FNO+ 1 358.1602 -0.21
366.1495 C25H20NO2+ 2 366.1489 1.71
386.1547 C25H21FNO2+ 1 386.1551 -0.97
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
53.0385 8273.8 3
55.0178 46126.4 22
55.0542 100453.7 48
56.0494 1434708.4 691
58.0651 8744 4
65.0386 4476.6 2
67.0541 34402.9 16
68.0494 5250.2 2
70.0651 3382 1
79.0178 2722.6 1
79.0542 4937.2 2
80.0494 12369.9 5
81.0335 20712.5 9
82.0651 153065.3 73
84.0807 130724.6 63
91.0542 109711.7 52
95.0127 37148.3 17
98.0599 10172.1 4
105.0334 3371.7 1
105.0699 6444.8 3
109.0447 99141.8 47
110.06 26604.7 12
115.0541 14867.9 7
116.062 12750.3 6
117.0697 41366.6 19
118.0648 14526.4 7
119.0854 7573.1 3
121.0446 7762.8 3
123.024 30629.9 14
123.0602 6897.4 3
124.0756 7733.8 3
128.062 12343.2 5
129.0697 74300.9 35
130.0649 12228.9 5
131.0855 419900.4 202
133.0447 45780.9 22
135.0602 13664.3 6
141.0698 21212.9 10
142.0776 34978.6 16
143.0731 8796.1 4
143.0855 48811.3 23
144.0806 25382.4 12
144.0933 4724.9 2
145.0643 2979.8 1
145.1011 4320.6 2
146.0598 4741.4 2
147.0238 20594.8 9
147.0603 12088 5
149.0394 4905.4 2
153.0698 13269.9 6
154.0777 4327.5 2
155.0488 5460.9 2
155.0854 60517.2 29
157.0447 624578.1 301
157.101 95187.3 45
158.0965 4009.1 1
159.0604 10309.7 4
165.0697 23690.1 11
166.0777 9350.1 4
167.0856 15094.6 7
168.0567 3053.8 1
169.0646 22085.8 10
169.1013 2700.2 1
170.0525 142919.6 68
171.0603 551344.7 265
172.0755 34290.2 16
172.1119 232130.5 111
174.0712 6701.7 3
174.1277 64174 30
178.0775 5219.7 2
179.0603 9586.6 4
179.0856 23664.1 11
181.064 5788.7 2
181.1011 9078.5 4
183.0604 8229.9 3
183.0807 3428.2 1
186.071 10522.4 5
187.0551 7253.8 3
190.1223 24094 11
191.0853 9517.2 4
193.101 14916.7 7
194.0719 2792 1
199.0553 542984.1 261
200.1069 65434.5 31
201.0711 6050.2 2
202.0777 4096.2 1
203.0858 5068.8 2
204.1377 3780.6 1
207.0802 4641.5 2
209.0762 12315.4 5
210.1276 8096.4 3
213.0345 2072473.5 999
214.066 8308.5 4
215.0507 4864.5 2
215.0853 4802.2 2
217.1331 9946 4
218.1175 4742.7 2
219.0805 3873.4 1
220.0684 11555.9 5
221.0757 11213.5 5
222.0844 7375 3
225.07 3970.8 1
226.0774 77361.7 37
227.0503 61153.9 29
227.0853 223767 107
228.0933 3679.5 1
230.061 6869 3
233.0759 106806.9 51
234.0835 14908.9 7
235.0915 70194.9 33
238.1221 14357.2 6
239.0855 7407 3
241.1013 12908.2 6
242.0608 32019 15
244.0685 5159 2
245.0605 7641.4 3
245.0762 10257.7 4
246.0838 236540.4 114
247.0916 1674207.6 807
248.0992 21346.1 10
249.1073 11675.4 5
252.0931 14954.7 7
253.101 18191.2 8
255.0803 61991.4 29
255.1159 7053.8 3
256.1341 3652.2 1
257.0758 39279.3 18
258.0838 47463.5 22
259.0915 100034.7 48
260.0995 44771.5 21
261.1072 115649.8 55
262.1024 3431.2 1
265.1015 8503.8 4
266.1084 4185.3 2
270.0837 38542.6 18
271.0915 67070.7 32
272.0991 55016.3 26
273.0709 10177.4 4
273.1071 67207.4 32
274.0789 37788 18
274.1148 24978.4 12
275.0865 306841.5 147
275.1222 41449.1 19
276.0939 11807.4 5
283.0914 17158.6 8
283.1098 5925.6 2
284.0998 19484.5 9
285.1072 104200.8 50
286.0771 4150 2
286.1159 24110.5 11
287.0873 16702.1 8
287.1234 34653.4 16
288.0942 12216.2 5
289.1022 87234.8 42
290.0974 17089.7 8
292.148 3829.9 1
295.0918 9242.4 4
296.0993 14451.8 6
297.1068 23776.9 11
299.0871 8169.6 3
299.1233 18525.1 8
300.0949 3916.6 1
300.1305 11869.3 5
301.103 18223.3 8
301.1399 5745.1 2
302.1102 10806.5 5
303.0814 1040446.4 501
308.0992 5320.3 2
310.1148 3945.5 1
311.124 6332.4 3
313.1393 4814.9 2
314.1099 6763.1 3
314.1331 5650.4 2
315.1187 14388.3 6
316.149 11196.2 5
317.1346 3351.3 1
318.1285 8563.1 4
325.1036 5115.1 2
329.133 8797.5 4
330.1636 13796.3 6
331.1128 120112.7 57
338.154 18571.3 8
339.1176 3449.4 1
340.1492 9453.8 4
341.1322 4063.5 1
344.1441 20598.9 9
349.1236 6354 3
358.1601 105854.9 51
366.1495 3866.7 1
386.1547 27076.1 13
//
