ACCESSION: MSBNK-LCSB-LU062905
RECORD_TITLE: SB236057A; 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 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 8094
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8093
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 16104072
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: splash10-029x-3920000000-edbe125e73e134cb3f6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.07
54.0339 C3H4N+ 1 54.0338 0.56
55.0291 C2H3N2+ 1 55.0291 0.41
55.0542 C4H7+ 1 55.0542 -0.11
56.0131 C2H2NO+ 1 56.0131 -0.09
56.0495 C3H6N+ 1 56.0495 0.1
57.0573 C3H7N+ 1 57.0573 0.59
58.0651 C3H8N+ 1 58.0651 -0.05
65.0386 C5H5+ 1 65.0386 1.04
67.0416 C4H5N+ 1 67.0417 -1.23
67.0542 C5H7+ 1 67.0542 -0.02
68.0494 C4H6N+ 1 68.0495 -0.81
69.0573 C4H7N+ 1 69.0573 -0.07
69.0698 C5H9+ 1 69.0699 -0.44
70.0651 C4H8N+ 1 70.0651 -0.1
71.0729 C4H9N+ 1 71.073 -0.22
72.0807 C4H10N+ 1 72.0808 -0.78
77.0385 C6H5+ 1 77.0386 -1.03
79.0542 C6H7+ 1 79.0542 -0.3
80.0494 C5H6N+ 1 80.0495 -0.4
81.0574 C5H7N+ 1 81.0573 0.62
81.0699 C6H9+ 1 81.0699 0.11
82.0651 C5H8N+ 1 82.0651 0.1
83.024 C3H3N2O+ 1 83.024 -0.08
84.0808 C5H10N+ 1 84.0808 0.1
85.0886 C5H11N+ 1 85.0886 0.4
86.0964 C5H12N+ 1 86.0964 -0.47
91.0541 C7H7+ 1 91.0542 -1.24
93.0574 C6H7N+ 1 93.0573 0.74
93.07 C7H9+ 1 93.0699 0.96
94.0652 C6H8N+ 1 94.0651 0.27
95.0491 C6H7O+ 2 95.0491 -0.3
95.073 C6H9N+ 1 95.073 0.12
95.0853 C7H11+ 1 95.0855 -1.91
96.0808 C6H10N+ 1 96.0808 -0.09
97.0886 C6H11N+ 1 97.0886 0.09
104.0493 C7H6N+ 1 104.0495 -1.56
105.0448 C6H5N2+ 1 105.0447 0.85
105.0698 C8H9+ 1 105.0699 -0.66
106.0651 C7H8N+ 1 106.0651 0.13
107.073 C7H9N+ 1 107.073 0.59
107.0856 C8H11+ 1 107.0855 0.28
108.0808 C7H10N+ 1 108.0808 -0.16
109.0886 C7H11N+ 1 109.0886 0.16
110.0964 C7H12N+ 1 110.0964 -0.01
112.1122 C7H14N+ 1 112.1121 1.01
115.0542 C9H7+ 1 115.0542 -0.28
117.0574 C8H7N+ 1 117.0573 0.54
117.0698 C9H9+ 1 117.0699 -0.53
118.0653 C8H8N+ 1 118.0651 1.28
120.0807 C8H10N+ 1 120.0808 -0.46
122.0964 C8H12N+ 1 122.0964 -0.25
123.1043 C8H13N+ 1 123.1043 0.03
124.1121 C8H14N+ 1 124.1121 0.24
128.0622 C10H8+ 1 128.0621 0.78
129.07 C10H9+ 1 129.0699 0.92
130.0652 C9H8N+ 1 130.0651 0.36
131.0731 C9H9N+ 1 131.073 0.97
132.0447 C8H6NO+ 2 132.0444 2.66
132.0811 C9H10N+ 1 132.0808 2.48
134.0601 C8H8NO+ 2 134.06 0.39
139.0539 C11H7+ 1 139.0542 -2.03
141.0698 C11H9+ 1 141.0699 -0.35
143.0729 C10H9N+ 1 143.073 -0.28
144.0564 C10H8O+ 2 144.057 -3.83
144.0808 C10H10N+ 1 144.0808 0.16
145.0652 C10H9O+ 2 145.0648 2.53
146.0601 C9H8NO+ 2 146.06 0.36
146.0959 C10H12N+ 2 146.0964 -3.67
150.128 C10H16N+ 1 150.1277 1.79
151.0543 C12H7+ 1 151.0542 0.66
152.062 C12H8+ 1 152.0621 -0.13
153.0698 C12H9+ 1 153.0699 -0.21
154.0651 C11H8N+ 1 154.0651 -0.46
155.0493 C11H7O+ 2 155.0491 1.07
155.0605 C10H7N2+ 1 155.0604 1.05
156.0811 C11H10N+ 1 156.0808 1.93
157.0649 C11H9O+ 2 157.0648 0.91
157.0886 C11H11N+ 1 157.0886 0.19
158.0602 C10H8NO+ 2 158.06 1.23
158.073 C11H10O+ 2 158.0726 2.56
158.0966 C11H12N+ 1 158.0964 0.79
159.0804 C11H11O+ 2 159.0804 -0.31
163.0544 C13H7+ 1 163.0542 0.83
164.0496 C12H6N+ 1 164.0495 0.68
164.0624 C13H8+ 1 164.0621 1.96
165.0699 C13H9+ 1 165.0699 0.21
166.0777 C13H10+ 1 166.0777 -0.14
167.073 C12H9N+ 1 167.073 0.54
167.0858 C13H11+ 1 167.0855 1.62
168.057 C12H8O+ 2 168.057 0.22
168.0808 C12H10N+ 1 168.0808 0.19
169.0525 C11H7NO+ 2 169.0522 1.88
169.0648 C12H9O+ 2 169.0648 -0.03
170.0601 C11H8NO+ 2 170.06 0.36
171.0679 C11H9NO+ 2 171.0679 0.02
171.08 C12H11O+ 2 171.0804 -2.4
172.0756 C11H10NO+ 2 172.0757 -0.32
172.1122 C12H14N+ 1 172.1121 0.52
173.0832 C11H11NO+ 2 173.0835 -1.97
174.0912 C11H12NO+ 2 174.0913 -0.54
177.057 C13H7N+ 2 177.0573 -1.58
177.0702 C14H9+ 1 177.0699 1.68
178.0651 C13H8N+ 2 178.0651 -0.1
178.0777 C14H10+ 1 178.0777 -0.03
179.0494 C13H7O+ 2 179.0491 1.65
179.0606 C12H7N2+ 1 179.0604 1.21
179.0731 C13H9N+ 1 179.073 1.02
179.0856 C14H11+ 1 179.0855 0.33
180.0807 C13H10N+ 2 180.0808 -0.15
181.0649 C13H9O+ 2 181.0648 0.82
181.0763 C12H9N2+ 1 181.076 1.31
182.0601 C12H8NO+ 2 182.06 0.18
183.0804 C13H11O+ 2 183.0804 0.02
184.0758 C12H10NO+ 2 184.0757 0.8
184.112 C13H14N+ 2 184.1121 -0.49
185.0838 C12H11NO+ 2 185.0835 1.31
186.0914 C12H12NO+ 2 186.0913 0.09
187.0994 C12H13NO+ 2 187.0992 1.17
187.1226 C12H15N2+ 2 187.123 -2.21
190.0652 C14H8N+ 2 190.0651 0.19
191.073 C14H9N+ 2 191.073 0.21
192.0808 C14H10N+ 2 192.0808 0.24
192.093 C15H12+ 1 192.0934 -1.84
193.053 C13H7NO+ 2 193.0522 4.25
193.0649 C14H9O+ 2 193.0648 0.37
193.0754 C13H9N2+ 2 193.076 -3.44
194.0613 C13H8NO+ 2 194.06 6.46
194.0725 C14H10O+ 2 194.0726 -0.63
195.0806 C14H11O+ 2 195.0804 0.96
198.0913 C13H12NO+ 2 198.0913 -0.2
200.1068 C13H14NO+ 2 200.107 -0.99
201.1025 C12H13N2O+ 1 201.1022 1.1
201.1152 C13H15NO+ 2 201.1148 2.15
201.1387 C13H17N2+ 2 201.1386 0.23
204.0809 C15H10N+ 2 204.0808 0.65
206.0602 C14H8NO+ 2 206.06 0.59
206.0964 C15H12N+ 2 206.0964 -0.27
207.0679 C14H9NO+ 2 207.0679 0.17
208.0757 C14H10NO+ 2 208.0757 -0.1
210.0913 C14H12NO+ 2 210.0913 -0.4
212.1068 C14H14NO+ 2 212.107 -0.92
213.1383 C14H17N2+ 2 213.1386 -1.63
215.1179 C13H15N2O+ 1 215.1179 -0.1
216.0692 C15H8N2+ 1 216.0682 4.82
218.0604 C15H8NO+ 2 218.06 1.78
220.0757 C15H10NO+ 2 220.0757 0.08
220.0868 C14H10N3+ 3 220.0869 -0.69
223.0756 C15H11O2+ 2 223.0754 1.21
226.0624 C14H10O3+ 3 226.0624 -0.24
226.0866 C14H12NO2+ 2 226.0863 1.49
229.134 C14H17N2O+ 1 229.1335 2.06
231.092 C16H11N2+ 2 231.0917 1.58
234.0549 C15H8NO2+ 2 234.055 -0.19
234.0786 C15H10N2O+ 1 234.0788 -0.87
236.0706 C15H10NO2+ 2 236.0706 -0.2
239.0941 C15H13NO2+ 2 239.0941 0
248.0949 C16H12N2O+ 1 248.0944 1.95
249.1021 C16H13N2O+ 1 249.1022 -0.54
257.1647 C16H21N2O+ 1 257.1648 -0.41
267.113 C16H15N2O2+ 2 267.1128 0.74
275.0816 C17H11N2O2+ 2 275.0815 0.3
277.0971 C17H13N2O2+ 2 277.0972 -0.1
393.1586 C26H21N2O2+ 2 393.1598 -3.05
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
53.0386 19910.9 9
54.0339 11870.2 5
55.0291 10703.1 4
55.0542 41234.6 19
56.0131 77736.6 36
56.0495 383237.8 179
57.0573 9216 4
58.0651 1440027.2 672
65.0386 15216.1 7
67.0416 18493.6 8
67.0542 48477.9 22
68.0494 65124.1 30
69.0573 23413.2 10
69.0698 8132.8 3
70.0651 28830.3 13
71.0729 6001.2 2
72.0807 30026.7 14
77.0385 4906.6 2
79.0542 123458.3 57
80.0494 42319 19
81.0574 41588.3 19
81.0699 110892.9 51
82.0651 245188.2 114
83.024 309818.4 144
84.0808 1001313.9 467
85.0886 8192 3
86.0964 45049.1 21
91.0541 20556.5 9
93.0574 13537.7 6
93.07 12469.8 5
94.0652 106207.5 49
95.0491 25887.7 12
95.073 59725.2 27
95.0853 3430.6 1
96.0808 281306.7 131
97.0886 52519.9 24
104.0493 4324.4 2
105.0448 8458.2 3
105.0698 7631.5 3
106.0651 5560.8 2
107.073 4511.1 2
107.0856 3412.9 1
108.0808 201719.8 94
109.0886 19346.5 9
110.0964 2039986 952
112.1122 5068.3 2
115.0542 25161.4 11
117.0574 6948.1 3
117.0698 12785.4 5
118.0653 6057.5 2
120.0807 17811.8 8
122.0964 40461.1 18
123.1043 24777.5 11
124.1121 156859.8 73
128.0622 9506.4 4
129.07 17899.8 8
130.0652 22879.6 10
131.0731 4404.6 2
132.0447 3846 1
132.0811 4615.2 2
134.0601 16689.1 7
139.0539 7709 3
141.0698 130960.3 61
143.0729 8368.6 3
144.0564 4662.2 2
144.0808 68105.7 31
145.0652 7525.3 3
146.0601 10220.1 4
146.0959 7399.3 3
150.128 4194 1
151.0543 3181.4 1
152.062 164205.2 76
153.0698 475958.5 222
154.0651 10238.9 4
155.0493 5109.4 2
155.0605 8641.7 4
156.0811 10834.5 5
157.0649 5001.3 2
157.0886 10594 4
158.0602 4844 2
158.073 4283.3 2
158.0966 41013.9 19
159.0804 7714.8 3
163.0544 7464 3
164.0496 6243.4 2
164.0624 9042.1 4
165.0699 2138518.2 999
166.0777 542614.5 253
167.073 8333.9 3
167.0858 6991 3
168.057 18502.2 8
168.0808 5090.4 2
169.0525 17525.8 8
169.0648 83059 38
170.0601 6435.3 3
171.0679 11089.5 5
171.08 6983.4 3
172.0756 85379.1 39
172.1122 7051.4 3
173.0832 26699.3 12
174.0912 61013.2 28
177.057 26128.8 12
177.0702 4018.6 1
178.0651 17257.2 8
178.0777 28368.7 13
179.0494 4467.4 2
179.0606 3961.9 1
179.0731 25379.7 11
179.0856 6638.4 3
180.0807 681866.9 318
181.0649 10531.2 4
181.0763 9063.4 4
182.0601 6614.6 3
183.0804 161158.5 75
184.0758 14427.4 6
184.112 5598.3 2
185.0838 13676.8 6
186.0914 69257.6 32
187.0994 6139.2 2
187.1226 4538 2
190.0652 141467.1 66
191.073 490322.3 229
192.0808 62819.5 29
192.093 13471.6 6
193.053 505653.5 236
193.0649 2077580 970
193.0754 231158.4 107
194.0613 6082.5 2
194.0725 39328 18
195.0806 5285 2
198.0913 8323.1 3
200.1068 18643.5 8
201.1025 6469.7 3
201.1152 4480.3 2
201.1387 12709.4 5
204.0809 14288.6 6
206.0602 90053.6 42
206.0964 131825.4 61
207.0679 81310.4 37
208.0757 298458.9 139
210.0913 5942.2 2
212.1068 4314.8 2
213.1383 5539.9 2
215.1179 3520.5 1
216.0692 5305.7 2
218.0604 10198.4 4
220.0757 412740.2 192
220.0868 26157.8 12
223.0756 4348 2
226.0624 75307.1 35
226.0866 9600 4
229.134 16819.6 7
231.092 7569.4 3
234.0549 4003.6 1
234.0786 16940.5 7
236.0706 351332.8 164
239.0941 7155.8 3
248.0949 6069.2 2
249.1021 159348.3 74
257.1647 25501.6 11
267.113 4924.4 2
275.0816 8661.2 4
277.0971 817951.2 382
393.1586 4044.5 1
//
