ACCESSION: MSBNK-LCSB-LU062904
RECORD_TITLE: SB236057A; 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 629
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 8100
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8098
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SB236057A
CH$NAME: (1'-ethylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)-[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H34N4O3
CH$EXACT_MASS: 534.2631
CH$SMILES: CCN1CCC2(COC3=C2C=C2N(CCC2=C3)C(=O)C2=CC=C(C=C2)C2=CC=C(C=C2C)C2=NN=C(C)O2)CC1
CH$IUPAC: InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
CH$LINK: PUBCHEM
CID:5311426
CH$LINK: INCHIKEY
WXAKEEQOWUHGCI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4470914
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 15.538 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 535.2704
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14052235.75
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: splash10-01t9-7980000000-ee1f96d8fcb87a8afcbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
54.0338 C3H4N+ 1 54.0338 0.28
55.0542 C4H7+ 1 55.0542 -1.01
56.0131 C2H2NO+ 1 56.0131 -0.23
56.0495 C3H6N+ 1 56.0495 -0.17
57.0572 C3H7N+ 1 57.0573 -0.95
58.0651 C3H8N+ 1 58.0651 -0.44
65.0385 C5H5+ 1 65.0386 -0.84
67.0416 C4H5N+ 1 67.0417 -1.34
67.0541 C5H7+ 1 67.0542 -1.27
68.0494 C4H6N+ 1 68.0495 -1.37
69.0572 C4H7N+ 1 69.0573 -1.61
69.0698 C5H9+ 1 69.0699 -1.76
70.065 C4H8N+ 1 70.0651 -1.84
71.0728 C4H9N+ 1 71.073 -2.15
72.0807 C4H10N+ 1 72.0808 -0.88
79.0542 C6H7+ 1 79.0542 -0.79
80.0494 C5H6N+ 1 80.0495 -0.78
81.0573 C5H7N+ 1 81.0573 -0.04
81.0698 C6H9+ 1 81.0699 -0.73
82.0651 C5H8N+ 1 82.0651 -0.36
83.024 C3H3N2O+ 1 83.024 -0.45
84.0807 C5H10N+ 1 84.0808 -0.36
85.0886 C5H11N+ 1 85.0886 -0.5
86.0964 C5H12N+ 1 86.0964 -0.82
91.0543 C7H7+ 1 91.0542 0.85
93.0573 C6H7N+ 1 93.0573 0.17
93.0698 C7H9+ 1 93.0699 -0.93
94.0651 C6H8N+ 1 94.0651 -0.46
95.049 C6H7O+ 2 95.0491 -1.34
95.073 C6H9N+ 1 95.073 0.28
95.0855 C7H11+ 1 95.0855 -0.63
96.0807 C6H10N+ 1 96.0808 -0.56
97.0886 C6H11N+ 1 97.0886 -0.46
98.0965 C6H12N+ 1 98.0964 0.43
105.0449 C6H5N2+ 1 105.0447 1.86
105.0696 C8H9+ 1 105.0699 -2.91
107.0854 C8H11+ 1 107.0855 -0.86
108.0807 C7H10N+ 1 108.0808 -0.58
109.0888 C7H11N+ 1 109.0886 1.63
110.0964 C7H12N+ 1 110.0964 -0.43
112.1121 C7H14N+ 1 112.1121 0.47
115.0543 C9H7+ 1 115.0542 0.71
117.0696 C9H9+ 1 117.0699 -2.1
120.0806 C8H10N+ 1 120.0808 -1.16
122.0963 C8H12N+ 1 122.0964 -0.88
123.1041 C8H13N+ 1 123.1043 -0.9
124.1121 C8H14N+ 1 124.1121 -0.19
125.1204 C8H15N+ 1 125.1199 3.99
128.0624 C10H8+ 1 128.0621 2.57
129.0696 C10H9+ 1 129.0699 -2.16
130.0647 C9H8N+ 1 130.0651 -3.04
134.0599 C8H8NO+ 2 134.06 -1.32
135.0439 C8H7O2+ 2 135.0441 -0.9
141.0698 C11H9+ 1 141.0699 -0.45
144.0808 C10H10N+ 1 144.0808 0.05
146.0598 C9H8NO+ 2 146.06 -1.63
146.0961 C10H12N+ 1 146.0964 -2.21
150.1276 C10H16N+ 1 150.1277 -0.75
152.0619 C12H8+ 1 152.0621 -1.13
153.0698 C12H9+ 1 153.0699 -0.41
156.0811 C11H10N+ 1 156.0808 1.93
158.0963 C11H12N+ 1 158.0964 -0.95
163.0545 C13H7+ 1 163.0542 1.77
165.0698 C13H9+ 1 165.0699 -0.43
166.0776 C13H10+ 1 166.0777 -0.6
168.0805 C12H10N+ 2 168.0808 -1.35
169.0647 C12H9O+ 2 169.0648 -0.75
170.0962 C12H12N+ 2 170.0964 -1.48
171.0802 C12H11O+ 2 171.0804 -1.42
172.0756 C11H10NO+ 2 172.0757 -0.67
172.112 C12H14N+ 1 172.1121 -0.37
173.0834 C11H11NO+ 2 173.0835 -0.56
174.0912 C11H12NO+ 2 174.0913 -0.54
178.0776 C14H10+ 1 178.0777 -0.63
180.0807 C13H10N+ 2 180.0808 -0.66
181.0645 C13H9O+ 2 181.0648 -1.87
183.0804 C13H11O+ 2 183.0804 -0.4
184.0756 C12H10NO+ 2 184.0757 -0.36
185.0835 C12H11NO+ 2 185.0835 0.07
186.0913 C12H12NO+ 2 186.0913 -0.08
187.0993 C12H13NO+ 2 187.0992 0.51
190.065 C14H8N+ 2 190.0651 -0.85
191.0729 C14H9N+ 2 191.073 -0.51
192.0808 C14H10N+ 2 192.0808 -0.08
192.0932 C15H12+ 1 192.0934 -0.89
193.0528 C13H7NO+ 2 193.0522 3.07
193.0648 C14H9O+ 2 193.0648 -0.19
194.0724 C14H10O+ 2 194.0726 -1.18
195.0803 C14H11O+ 2 195.0804 -0.84
198.0911 C13H12NO+ 2 198.0913 -1.13
200.1066 C13H14NO+ 2 200.107 -1.91
201.1022 C12H13N2O+ 1 201.1022 -0.41
201.1145 C13H15NO+ 2 201.1148 -1.57
201.1385 C13H17N2+ 2 201.1386 -0.53
204.0804 C15H10N+ 2 204.0808 -1.89
206.0601 C14H8NO+ 2 206.06 0.07
206.0963 C15H12N+ 2 206.0964 -0.56
207.0678 C14H9NO+ 2 207.0679 -0.2
208.0756 C14H10NO+ 2 208.0757 -0.39
212.1065 C14H14NO+ 2 212.107 -2.29
213.1387 C14H17N2+ 2 213.1386 0.23
215.1175 C13H15N2O+ 1 215.1179 -1.73
218.0597 C15H8NO+ 2 218.06 -1.58
220.0756 C15H10NO+ 2 220.0757 -0.4
223.0753 C15H11O2+ 2 223.0754 -0.22
226.0624 C14H10O3+ 3 226.0624 -0.31
226.0861 C14H12NO2+ 2 226.0863 -0.67
229.1336 C14H17N2O+ 1 229.1335 0.06
230.1414 C14H18N2O+ 1 230.1414 0.29
231.0918 C16H11N2+ 2 231.0917 0.33
234.0549 C15H8NO2+ 2 234.055 -0.32
234.0787 C15H10N2O+ 1 234.0788 -0.08
236.0705 C15H10NO2+ 2 236.0706 -0.53
239.0945 C15H13NO2+ 2 239.0941 1.66
248.0944 C16H12N2O+ 1 248.0944 -0.01
249.1021 C16H13N2O+ 1 249.1022 -0.54
257.1647 C16H21N2O+ 1 257.1648 -0.53
258.1719 C16H22N2O+ 2 258.1727 -2.93
267.1127 C16H15N2O2+ 1 267.1128 -0.29
275.0816 C17H11N2O2+ 2 275.0815 0.42
277.097 C17H13N2O2+ 1 277.0972 -0.54
393.1594 C26H21N2O2+ 2 393.1598 -0.8
409.1545 C26H21N2O3+ 3 409.1547 -0.42
419.1767 C28H23N2O2+ 2 419.1754 2.98
450.1814 C28H24N3O3+ 3 450.1812 0.31
462.1808 C29H24N3O3+ 2 462.1812 -0.82
476.2338 C31H30N3O2+ 2 476.2333 1.06
478.2493 C31H32N3O2+ 2 478.2489 0.88
533.2538 C33H33N4O3+ 1 533.2547 -1.71
535.2722 C33H35N4O3+ 1 535.2704 3.38
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
53.0386 12432.5 2
54.0338 13739 3
55.0542 26556.6 6
56.0131 20557.5 4
56.0495 373127.2 85
57.0572 12213.3 2
58.0651 1766123.6 402
65.0385 8974.2 2
67.0416 11277.9 2
67.0541 40466.4 9
68.0494 58181.4 13
69.0572 26077.9 5
69.0698 8846.1 2
70.065 30109.3 6
71.0728 6222.4 1
72.0807 54746.8 12
79.0542 75618.1 17
80.0494 24350 5
81.0573 23854.5 5
81.0698 73994.4 16
82.0651 208895.1 47
83.024 171874.4 39
84.0807 2066959.2 471
85.0886 33003.1 7
86.0964 91752.5 20
91.0543 17159 3
93.0573 11323.1 2
93.0698 11818.4 2
94.0651 100286.3 22
95.049 7609.9 1
95.073 55196.2 12
95.0855 9042.2 2
96.0807 416556.7 95
97.0886 114036.1 26
98.0965 9926.2 2
105.0449 6194.9 1
105.0696 6727.7 1
107.0854 10858.3 2
108.0807 187296.1 42
109.0888 27521.9 6
110.0964 2682451 612
112.1121 6031.4 1
115.0543 6602.1 1
117.0696 4627.8 1
120.0806 21406.2 4
122.0963 80084.7 18
123.1041 81902.9 18
124.1121 316712.4 72
125.1204 5903.5 1
128.0624 5133.2 1
129.0696 5190.9 1
130.0647 16643.5 3
134.0599 9193 2
135.0439 14078.1 3
141.0698 30954.1 7
144.0808 38847 8
146.0598 7380.5 1
146.0961 6912.7 1
150.1276 14055.9 3
152.0619 29010.1 6
153.0698 153140 34
156.0811 7421.8 1
158.0963 34750.2 7
163.0545 6430.1 1
165.0698 594245.3 135
166.0776 204569.9 46
168.0805 5608 1
169.0647 25868.6 5
170.0962 6807.3 1
171.0802 7552.2 1
172.0756 136707.9 31
172.112 6846.1 1
173.0834 30718.6 7
174.0912 61742.5 14
178.0776 11483 2
180.0807 357543.4 81
181.0645 13056.7 2
183.0804 49500.4 11
184.0756 14571.4 3
185.0835 19600.6 4
186.0913 82845.2 18
187.0993 18413.6 4
190.065 36126 8
191.0729 264237.2 60
192.0808 14602.4 3
192.0932 9462.2 2
193.0528 158995.8 36
193.0648 1314475.5 299
194.0724 22912.9 5
195.0803 9220.1 2
198.0911 7736.8 1
200.1066 32095.3 7
201.1022 15541.2 3
201.1145 11891.2 2
201.1385 5697.7 1
204.0804 14915.1 3
206.0601 26324.6 6
206.0963 224277.7 51
207.0678 42283 9
208.0756 288725 65
212.1065 8586.1 1
213.1387 5567.3 1
215.1175 4541.2 1
218.0597 9687.3 2
220.0756 399859.1 91
223.0753 7154 1
226.0624 25703.4 5
226.0861 13170.7 3
229.1336 54305.4 12
230.1414 15922 3
231.0918 4725 1
234.0549 7596.6 1
234.0787 14194 3
236.0705 948895.8 216
239.0945 4508.5 1
248.0944 5360 1
249.1021 285365.6 65
257.1647 91616.2 20
258.1719 4560.9 1
267.1127 17265.9 3
275.0816 30897.6 7
277.097 4378173 999
393.1594 39826.5 9
409.1545 13181.7 3
419.1767 5381.2 1
450.1814 52640.5 12
462.1808 11662 2
476.2338 21471.2 4
478.2493 58771.1 13
533.2538 12661.9 2
535.2722 9163.1 2
//
