ACCESSION: MSBNK-LCSB-LU047904
RECORD_TITLE: AVE5638; LC-ESI-QFT; MS2; CE: 60; 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 8427
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8425
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 14518521.25
MS$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$SPLASH: splash10-0a4j-2970000000-57555a71365f04d23f32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.51
55.0179 C3H3O+ 1 55.0178 0.39
55.0542 C4H7+ 1 55.0542 -0.04
56.0495 C3H6N+ 1 56.0495 -0.04
58.0651 C3H8N+ 1 58.0651 -0.9
65.0385 C5H5+ 1 65.0386 -0.61
67.0416 C4H5N+ 1 67.0417 -1.23
67.0542 C5H7+ 1 67.0542 -0.59
68.0495 C4H6N+ 1 68.0495 -0.36
79.0178 C5H3O+ 1 79.0178 -0.58
79.0542 C6H7+ 1 79.0542 -0.88
80.0494 C5H6N+ 2 80.0495 -0.59
81.0334 C5H5O+ 1 81.0335 -1.01
82.0287 C4H4NO+ 2 82.0287 -0.26
82.0651 C5H8N+ 2 82.0651 -0.27
83.0293 C5H4F+ 1 83.0292 1.93
84.0807 C5H10N+ 2 84.0808 -0.36
91.0542 C7H7+ 2 91.0542 -0.07
95.0127 C5H3O2+ 1 95.0128 -0.29
103.0542 C8H7+ 2 103.0542 -0.3
105.0334 C7H5O+ 2 105.0335 -0.87
105.0699 C8H9+ 2 105.0699 -0.01
109.0448 C7H6F+ 1 109.0448 -0.02
110.06 C6H8NO+ 2 110.06 -0.07
115.0542 C9H7+ 2 115.0542 -0.01
116.062 C9H8+ 2 116.0621 -0.57
117.0571 C8H7N+ 2 117.0573 -2.14
117.0698 C9H9+ 2 117.0699 -0.27
118.0651 C8H8N+ 2 118.0651 -0.6
119.0856 C9H11+ 2 119.0855 0.96
121.0447 C8H6F+ 1 121.0448 -0.58
123.0241 C7H4FO+ 2 123.0241 0.25
123.0602 C8H8F+ 1 123.0605 -1.74
128.0619 C10H8+ 2 128.0621 -1.01
129.0698 C10H9+ 2 129.0699 -0.5
130.0649 C9H8N+ 2 130.0651 -1.98
130.0774 C10H10+ 2 130.0777 -2.59
131.0855 C10H11+ 2 131.0855 0.01
133.0448 C9H6F+ 1 133.0448 -0.13
135.0604 C9H8F+ 1 135.0605 -0.2
141.0699 C11H9+ 2 141.0699 0.3
142.0777 C11H10+ 2 142.0777 -0.11
143.0729 C10H9N+ 2 143.073 -0.5
143.0856 C11H11+ 2 143.0855 0.76
144.0807 C10H10N+ 2 144.0808 -0.58
144.0937 C11H12+ 2 144.0934 2.47
145.0448 C10H6F+ 1 145.0448 0.2
145.0648 C10H9O+ 2 145.0648 0.11
145.1014 C11H13+ 2 145.1012 1.84
147.0241 C9H4FO+ 2 147.0241 0.4
147.0604 C10H8F+ 1 147.0605 -0.08
151.0544 C12H7+ 2 151.0542 0.86
152.0619 C12H8+ 2 152.0621 -0.83
153.0697 C12H9+ 2 153.0699 -1.11
154.0779 C12H10+ 2 154.0777 1.1
155.0493 C11H7O+ 2 155.0491 0.78
155.0604 C10H7N2+ 2 155.0604 0.27
155.0856 C12H11+ 2 155.0855 0.43
156.0809 C11H10N+ 2 156.0808 0.56
157.0448 C11H6F+ 1 157.0448 -0.08
158.0964 C11H12N+ 2 158.0964 -0.08
159.0604 C11H8F+ 1 159.0605 -0.42
165.0699 C13H9+ 2 165.0699 -0.16
166.0778 C13H10+ 2 166.0777 0.41
167.0732 C12H9N+ 2 167.073 1.45
167.0855 C13H11+ 2 167.0855 -0.39
169.0648 C12H9O+ 2 169.0648 0.06
170.0526 C12H7F+ 1 170.0526 -0.3
171.0604 C12H8F+ 1 171.0605 -0.37
172.0756 C11H10NO+ 2 172.0757 -0.58
172.112 C12H14N+ 2 172.1121 -0.37
173.051 C10H6FN2+ 1 173.051 0.32
174.0714 C11H9FN+ 1 174.0714 0.32
174.1281 C12H16N+ 2 174.1277 2.21
177.0702 C14H9+ 2 177.0699 1.59
178.0774 C14H10+ 2 178.0777 -1.57
179.0603 C12H7N2+ 2 179.0604 -0.32
179.0856 C14H11+ 2 179.0855 0.58
181.0649 C13H9O+ 2 181.0648 0.49
181.1012 C14H13+ 2 181.1012 0.19
183.0604 C13H8F+ 1 183.0605 -0.08
183.08 C13H11O+ 2 183.0804 -2.23
185.0632 C12H8FN+ 1 185.0635 -1.84
186.0712 C12H9FN+ 1 186.0714 -0.66
187.0555 C12H8FO+ 2 187.0554 0.69
189.0704 C15H9+ 2 189.0699 2.66
190.077 C15H10+ 2 190.0777 -3.67
191.0853 C15H11+ 2 191.0855 -1.08
193.065 C14H9O+ 2 193.0648 1
193.1012 C15H13+ 2 193.1012 -0.07
194.0722 C14H10O+ 2 194.0726 -1.89
196.0674 C14H9F+ 1 196.0683 -4.56
197.0514 C12H6FN2+ 1 197.051 2.4
199.0553 C13H8FO+ 2 199.0554 -0.16
200.107 C13H14NO+ 2 200.107 0.23
201.0709 C13H10FO+ 2 201.071 -0.72
202.078 C16H10+ 2 202.0777 1.65
203.0857 C16H11+ 2 203.0855 0.76
207.0802 C15H11O+ 2 207.0804 -1.39
209.0764 C15H10F+ 1 209.0761 1.58
213.0346 C13H6FO2+ 2 213.0346 -0.26
215.0855 C17H11+ 2 215.0855 0.1
219.0803 C16H11O+ 2 219.0804 -0.79
220.0681 C16H9F+ 1 220.0683 -0.98
221.0757 C16H10F+ 1 221.0761 -1.64
222.084 C16H11F+ 1 222.0839 0.25
225.0714 C15H10FO+ 2 225.071 1.58
226.0777 C18H10+ 2 226.0777 -0.09
227.0507 C14H8FO2+ 2 227.0503 1.66
227.0854 C18H11+ 2 227.0855 -0.4
228.0933 C18H12+ 2 228.0934 -0.04
233.076 C17H10F+ 1 233.0761 -0.6
234.0839 C17H11F+ 1 234.0839 0.08
235.0915 C17H12F+ 1 235.0918 -0.94
239.0856 C19H11+ 2 239.0855 0.16
240.0938 C19H12+ 2 240.0934 2.03
241.1012 C19H13+ 2 241.1012 0.21
242.0611 C14H9FNO2+ 2 242.0612 -0.41
244.0689 C18H9F+ 1 244.0683 2.74
245.0612 C17H9O2+ 2 245.0597 6.22
245.0761 C18H10F+ 1 245.0761 -0.18
246.0839 C18H11F+ 1 246.0839 -0.03
247.0917 C18H12F+ 1 247.0918 -0.25
248.0994 C18H13F+ 1 248.0996 -0.78
249.1076 C18H14F+ 1 249.1074 0.77
252.0933 C20H12+ 2 252.0934 -0.17
253.1009 C20H13+ 3 253.1012 -1.05
255.0804 C19H11O+ 2 255.0804 -0.31
255.1164 C20H15+ 3 255.1168 -1.72
257.076 C19H10F+ 1 257.0761 -0.57
258.0838 C19H11F+ 1 258.0839 -0.49
259.0916 C19H12F+ 1 259.0918 -0.41
260.0995 C19H13F+ 1 260.0996 -0.44
261.1074 C19H14F+ 1 261.1074 0.1
262.1023 C18H13FN+ 2 262.1027 -1.32
265.1016 C21H13+ 2 265.1012 1.53
266.1086 C21H14+ 3 266.109 -1.49
270.0837 C20H11F+ 2 270.0839 -0.81
271.0917 C20H12F+ 2 271.0918 -0.28
272.0993 C20H13F+ 2 272.0996 -1.1
273.0707 C19H10FO+ 2 273.071 -1.1
273.1075 C20H14F+ 1 273.1074 0.32
274.0788 C19H11FO+ 2 274.0788 -0.13
274.1151 C20H15F+ 2 274.1152 -0.61
275.0867 C19H12FO+ 2 275.0867 -0.06
275.123 C20H16F+ 2 275.1231 -0.09
276.0936 C22H12+ 2 276.0934 1.06
277.1006 C22H13+ 3 277.1012 -2.17
283.0919 C21H12F+ 2 283.0918 0.37
283.1119 C21H15O+ 2 283.1117 0.49
284.0997 C21H13F+ 2 284.0996 0.55
285.1075 C21H14F+ 2 285.1074 0.19
286.0776 C23H10+ 3 286.0777 -0.3
286.1156 C21H15F+ 1 286.1152 1.22
287.1235 C21H16F+ 1 287.1231 1.71
288.0944 C20H13FO+ 2 288.0945 -0.42
289.1021 C20H14FO+ 2 289.1023 -0.88
294.0835 C22H11F+ 2 294.0839 -1.39
295.0923 C22H12F+ 1 295.0918 1.99
296.0995 C22H13F+ 2 296.0996 -0.22
297.1081 C22H14F+ 1 297.1074 2.32
299.0872 C21H12FO+ 2 299.0867 1.75
299.1233 C22H16F+ 2 299.1231 0.7
300.0957 C21H13FO+ 2 300.0945 3.94
301.1027 C21H14FO+ 2 301.1023 1.26
303.0815 C20H12FO2+ 2 303.0816 -0.4
313.102 C22H14FO+ 2 313.1023 -0.87
331.1134 C22H16FO2+ 2 331.1129 1.64
338.1537 C24H20NO+ 2 338.1539 -0.64
344.1446 C23H19FNO+ 1 344.1445 0.17
358.1595 C24H21FNO+ 1 358.1602 -1.91
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
53.0386 12492.7 3
55.0179 46450.6 12
55.0542 109848.3 30
56.0495 840532 235
58.0651 4124.9 1
65.0385 10514.8 2
67.0416 8585.1 2
67.0542 29103.3 8
68.0495 5626.2 1
79.0178 3666.8 1
79.0542 11809.4 3
80.0494 11979.3 3
81.0334 25948.2 7
82.0287 13318.2 3
82.0651 81791.9 22
83.0293 3705.1 1
84.0807 52149.5 14
91.0542 325236.4 90
95.0127 53792.8 15
103.0542 21727.7 6
105.0334 7986.3 2
105.0699 12945 3
109.0448 128157.2 35
110.06 9171.6 2
115.0542 45265.2 12
116.062 63148.6 17
117.0571 4299.5 1
117.0698 62132.4 17
118.0651 19558.1 5
119.0856 8617.7 2
121.0447 18415.1 5
123.0241 27529.5 7
123.0602 6666.5 1
128.0619 44337.2 12
129.0698 156189 43
130.0649 18183.8 5
130.0774 4373.1 1
131.0855 263104.1 73
133.0448 67579.2 18
135.0604 10862 3
141.0699 46310.5 12
142.0777 81928.9 22
143.0729 26231.2 7
143.0856 41366.7 11
144.0807 49406.2 13
144.0937 6046.3 1
145.0448 6190 1
145.0648 10211 2
145.1014 5800.1 1
147.0241 37965.2 10
147.0604 11962.3 3
151.0544 11647.8 3
152.0619 13974.5 3
153.0697 28898.3 8
154.0779 6506.5 1
155.0493 13386 3
155.0604 11075.6 3
155.0856 47432.7 13
156.0809 8603.5 2
157.0448 3572195.5 999
158.0964 8013.9 2
159.0604 30683.6 8
165.0699 47129.9 13
166.0778 10010 2
167.0732 4732.8 1
167.0855 10708.7 2
169.0648 104162.3 29
170.0526 562689.9 157
171.0604 398630.1 111
172.0756 23409.4 6
172.112 115352.5 32
173.051 3614 1
174.0714 6357.8 1
174.1281 7275.4 2
177.0702 7049.8 1
178.0774 15662.5 4
179.0603 38591.7 10
179.0856 26028.5 7
181.0649 7919.4 2
181.1012 4611.4 1
183.0604 12851.8 3
183.08 6151.1 1
185.0632 3595.8 1
186.0712 6158.8 1
187.0555 23303.3 6
189.0704 4858.4 1
190.077 4391.1 1
191.0853 16374.8 4
193.065 5322.9 1
193.1012 6432.7 1
194.0722 3734.8 1
196.0674 3975 1
197.0514 6368.4 1
199.0553 411555.6 115
200.107 10134.1 2
201.0709 4350.3 1
202.078 8766.9 2
203.0857 8434 2
207.0802 6371.6 1
209.0764 15596.5 4
213.0346 1248618.1 349
215.0855 11729.4 3
219.0803 6622.6 1
220.0681 51529.8 14
221.0757 19007.1 5
222.084 5093.5 1
225.0714 4342.4 1
226.0777 410377.2 114
227.0507 40547.4 11
227.0854 374846.3 104
228.0933 10995 3
233.076 145616.3 40
234.0839 19899.2 5
235.0915 56528 15
239.0856 23982.1 6
240.0938 14733.5 4
241.1012 16845.5 4
242.0611 8300.3 2
244.0689 13051.8 3
245.0612 8020.7 2
245.0761 42278 11
246.0839 811332.4 226
247.0917 1042022.3 291
248.0994 12090.4 3
249.1076 6558.4 1
252.0933 31284.2 8
253.1009 20735.9 5
255.0804 52563.3 14
255.1164 6949.1 1
257.076 109615.8 30
258.0838 64703.2 18
259.0916 131784.3 36
260.0995 48748.9 13
261.1074 47448.2 13
262.1023 4109.3 1
265.1016 16425.9 4
266.1086 7960.9 2
270.0837 97208.3 27
271.0917 104088.4 29
272.0993 43962.7 12
273.0707 21648.1 6
273.1075 29478 8
274.0788 50262.8 14
274.1151 13089.1 3
275.0867 94586 26
275.123 7920.8 2
276.0936 9013.2 2
277.1006 3717.9 1
283.0919 41596.9 11
283.1119 12587.7 3
284.0997 25463 7
285.1075 72683.2 20
286.0776 5434.4 1
286.1156 10027.3 2
287.1235 5423.6 1
288.0944 7308.3 2
289.1021 19365.5 5
294.0835 3767.9 1
295.0923 13987.3 3
296.0995 15224.7 4
297.1081 15809 4
299.0872 4848.5 1
299.1233 9720.2 2
300.0957 4205.6 1
301.1027 11491.6 3
303.0815 38670.1 10
313.102 10534.8 2
331.1134 4197.3 1
338.1537 5236.3 1
344.1446 4884.7 1
358.1595 9561 2
//
