ACCESSION: MSBNK-LCSB-LU062906
RECORD_TITLE: SB236057A; LC-ESI-QFT; MS2; CE: 90; 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 8057
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8055
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12218868.5
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: splash10-014i-2900000000-c412d75d6982e0973830
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.22
54.0338 C3H4N+ 1 54.0338 0.42
55.0291 C2H3N2+ 1 55.0291 -0.22
55.0542 C4H7+ 1 55.0542 0.1
56.0131 C2H2NO+ 1 56.0131 0.25
56.0495 C3H6N+ 1 56.0495 0.03
57.0573 C3H7N+ 1 57.0573 -0.08
58.0651 C3H8N+ 1 58.0651 -0.12
65.0385 C5H5+ 1 65.0386 -0.84
67.0416 C4H5N+ 1 67.0417 -0.55
67.0542 C5H7+ 1 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -1.04
69.0573 C4H7N+ 1 69.0573 0.26
69.0697 C5H9+ 1 69.0699 -2.31
70.0651 C4H8N+ 1 70.0651 -0.75
72.0807 C4H10N+ 1 72.0808 -0.88
77.0384 C6H5+ 1 77.0386 -1.72
79.0542 C6H7+ 1 79.0542 -0.5
80.0495 C5H6N+ 1 80.0495 -0.21
81.0573 C5H7N+ 1 81.0573 -0.04
81.0699 C6H9+ 1 81.0699 0.21
82.0651 C5H8N+ 1 82.0651 0.01
83.024 C3H3N2O+ 1 83.024 -0.27
84.0808 C5H10N+ 1 84.0808 0
86.0963 C5H12N+ 1 86.0964 -1.17
91.0542 C7H7+ 1 91.0542 -0.07
93.0573 C6H7N+ 1 93.0573 0.09
93.07 C7H9+ 1 93.0699 1.04
94.0652 C6H8N+ 1 94.0651 0.35
95.0492 C6H7O+ 2 95.0491 0.1
95.0729 C6H9N+ 1 95.073 -0.04
96.0808 C6H10N+ 1 96.0808 -0.09
97.0887 C6H11N+ 1 97.0886 0.56
105.0448 C6H5N2+ 1 105.0447 0.63
105.07 C8H9+ 1 105.0699 1.45
106.0652 C7H8N+ 1 106.0651 0.34
108.0808 C7H10N+ 1 108.0808 -0.08
109.0885 C7H11N+ 1 109.0886 -0.89
110.0964 C7H12N+ 1 110.0964 0.06
115.0542 C9H7+ 1 115.0542 -0.21
117.0572 C8H7N+ 1 117.0573 -0.77
117.0701 C9H9+ 1 117.0699 1.82
118.0651 C8H8N+ 1 118.0651 -0.53
120.0808 C8H10N+ 1 120.0808 -0.01
122.0962 C8H12N+ 1 122.0964 -2.07
123.1042 C8H13N+ 1 123.1043 -0.78
124.1121 C8H14N+ 1 124.1121 -0.06
128.062 C10H8+ 1 128.0621 -0.53
129.0699 C10H9+ 1 129.0699 0.09
130.0651 C9H8N+ 1 130.0651 0.01
131.0729 C9H9N+ 1 131.073 -0.31
132.0445 C8H6NO+ 2 132.0444 0.93
132.0808 C9H10N+ 1 132.0808 0.29
134.0599 C8H8NO+ 2 134.06 -0.98
139.0541 C11H7+ 1 139.0542 -1.27
141.0699 C11H9+ 1 141.0699 -0.13
143.073 C10H9N+ 1 143.073 0.25
144.057 C10H8O+ 2 144.057 0.3
144.0807 C10H10N+ 1 144.0808 -0.37
145.0646 C10H9O+ 2 145.0648 -1.04
146.0598 C9H8NO+ 2 146.06 -1.31
146.0965 C10H12N+ 1 146.0964 0.19
151.054 C12H7+ 1 151.0542 -1.67
152.0621 C12H8+ 1 152.0621 0.17
153.0699 C12H9+ 1 153.0699 -0.11
154.0651 C11H8N+ 1 154.0651 0.13
155.0488 C11H7O+ 2 155.0491 -1.98
155.0606 C10H7N2+ 1 155.0604 1.35
156.081 C11H10N+ 1 156.0808 1.44
157.0651 C11H9O+ 2 157.0648 1.68
157.0885 C11H11N+ 1 157.0886 -0.88
158.0726 C11H10O+ 2 158.0726 -0.04
158.0963 C11H12N+ 1 158.0964 -0.85
159.0803 C11H11O+ 2 159.0804 -0.98
163.0541 C13H7+ 1 163.0542 -0.76
164.0498 C12H6N+ 1 164.0495 1.79
164.062 C13H8+ 1 164.0621 -0.55
165.0699 C13H9+ 1 165.0699 0.03
166.0776 C13H10+ 1 166.0777 -0.32
167.0731 C12H9N+ 1 167.073 1
167.0854 C13H11+ 1 167.0855 -1.03
168.0569 C12H8O+ 2 168.057 -0.59
168.0805 C12H10N+ 2 168.0808 -1.53
169.0524 C11H7NO+ 2 169.0522 1.25
169.0647 C12H9O+ 2 169.0648 -0.39
170.06 C11H8NO+ 2 170.06 -0.09
170.0964 C12H12N+ 1 170.0964 0.13
171.0675 C11H9NO+ 2 171.0679 -1.94
171.0803 C12H11O+ 2 171.0804 -1.07
172.0757 C11H10NO+ 2 172.0757 -0.14
173.0834 C11H11NO+ 2 173.0835 -0.74
174.0914 C11H12NO+ 2 174.0913 0.16
177.0574 C13H7N+ 1 177.0573 0.31
177.0706 C14H9+ 1 177.0699 4.17
178.0651 C13H8N+ 2 178.0651 -0.27
178.0777 C14H10+ 1 178.0777 -0.03
179.0495 C13H7O+ 2 179.0491 2.16
179.0603 C12H7N2+ 2 179.0604 -0.15
179.0729 C13H9N+ 2 179.073 -0.43
180.0807 C13H10N+ 2 180.0808 -0.15
181.0647 C13H9O+ 2 181.0648 -0.36
181.0759 C12H9N2+ 2 181.076 -0.54
182.0604 C12H8NO+ 2 182.06 1.77
183.0804 C13H11O+ 2 183.0804 0.02
184.0753 C12H10NO+ 2 184.0757 -2.27
185.0836 C12H11NO+ 2 185.0835 0.65
186.0915 C12H12NO+ 2 186.0913 0.66
190.0652 C14H8N+ 2 190.0651 0.19
191.073 C14H9N+ 2 191.073 0.29
192.0808 C14H10N+ 2 192.0808 0
192.0933 C15H12+ 1 192.0934 -0.17
193.0526 C13H7NO+ 2 193.0522 1.96
193.0647 C14H9O+ 2 193.0648 -0.27
193.0756 C13H9N2+ 2 193.076 -2.18
194.0608 C13H8NO+ 2 194.06 3.78
194.0726 C14H10O+ 2 194.0726 0.07
198.091 C13H12NO+ 2 198.0913 -1.75
200.1074 C13H14NO+ 2 200.107 1.91
204.0803 C15H10N+ 2 204.0808 -2.19
206.0601 C14H8NO+ 2 206.06 0.37
206.0964 C15H12N+ 2 206.0964 -0.27
207.0679 C14H9NO+ 2 207.0679 -0.05
208.0757 C14H10NO+ 2 208.0757 -0.17
216.0679 C15H8N2+ 2 216.0682 -1.47
220.0758 C15H10NO+ 2 220.0757 0.43
220.0874 C14H10N3+ 3 220.0869 2.22
226.0625 C14H10O3+ 3 226.0624 0.1
234.0781 C15H10N2O+ 2 234.0788 -2.63
236.0706 C15H10NO2+ 2 236.0706 -0.01
249.1021 C16H13N2O+ 1 249.1022 -0.42
257.1648 C16H21N2O+ 1 257.1648 -0.18
277.0971 C17H13N2O2+ 2 277.0972 -0.1
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
53.0386 40244.9 9
54.0338 14352.9 3
55.0291 20272.5 4
55.0542 58359.8 13
56.0131 124620.9 28
56.0495 348348.3 78
57.0573 4691.1 1
58.0651 1054468.1 236
65.0385 22802.7 5
67.0416 26314.1 5
67.0542 48587.8 10
68.0494 72023.3 16
69.0573 17728.3 3
69.0697 6705.8 1
70.0651 27920 6
72.0807 22847.7 5
77.0384 9453.1 2
79.0542 189600.4 42
80.0495 72238.2 16
81.0573 45140.4 10
81.0699 124972.5 28
82.0651 232675.2 52
83.024 260658.2 58
84.0808 448799.5 100
86.0963 19136.5 4
91.0542 39926.6 8
93.0573 19312.9 4
93.07 11866.7 2
94.0652 118237.6 26
95.0492 42854.8 9
95.0729 49834.8 11
96.0808 176589.3 39
97.0887 22051 4
105.0448 16941.5 3
105.07 4551.8 1
106.0652 7892.9 1
108.0808 184904.1 41
109.0885 18717.2 4
110.0964 1291230.9 290
115.0542 68707.8 15
117.0572 13190.9 2
117.0701 23682.3 5
118.0651 14507 3
120.0808 12494.1 2
122.0962 18960.1 4
123.1042 6924.5 1
124.1121 84219.6 18
128.062 19340.7 4
129.0699 22865.5 5
130.0651 43368.4 9
131.0729 11247.2 2
132.0445 5623.1 1
132.0808 7235.7 1
134.0599 13660.7 3
139.0541 35572.8 7
141.0699 187137.2 42
143.073 24697.5 5
144.057 4531.1 1
144.0807 52878.6 11
145.0646 19524.7 4
146.0598 14736.9 3
146.0965 15155.8 3
151.054 8368.4 1
152.0621 515439.6 115
153.0699 665650.2 149
154.0651 25071.2 5
155.0488 8620.3 1
155.0606 24751.5 5
156.081 19091.2 4
157.0651 6523.2 1
157.0885 12448.7 2
158.0726 6731.7 1
158.0963 29044.8 6
159.0803 8516.1 1
163.0541 25555.7 5
164.0498 39269.2 8
164.062 45483.7 10
165.0699 4444959 999
166.0776 551829.5 124
167.0731 8487.8 1
167.0854 7546 1
168.0569 106285.8 23
168.0805 9445.8 2
169.0524 49561.5 11
169.0647 169180.2 38
170.06 13075.4 2
170.0964 4914.8 1
171.0675 7869.4 1
171.0803 11531 2
172.0757 50698.2 11
173.0834 16370.9 3
174.0914 34475.9 7
177.0574 113631.3 25
177.0706 5962.1 1
178.0651 53123.9 11
178.0777 36589.4 8
179.0495 8172.6 1
179.0603 21860.9 4
179.0729 59268.2 13
180.0807 494990.3 111
181.0647 9112.3 2
181.0759 19064.6 4
182.0604 7864.2 1
183.0804 204023.1 45
184.0753 21588.6 4
185.0836 10985.5 2
186.0915 41648.5 9
190.0652 333878.2 75
191.073 362574 81
192.0808 73218.5 16
192.0933 11345.7 2
193.0526 606927.8 136
193.0647 1056763.5 237
193.0756 244072.1 54
194.0608 7033.3 1
194.0726 20621.2 4
198.091 5253.3 1
200.1074 4464.2 1
204.0803 9391.6 2
206.0601 136565.3 30
206.0964 22881.4 5
207.0679 73205.2 16
208.0757 96405.7 21
216.0679 6216 1
220.0758 142391 32
220.0874 11527.7 2
226.0625 51682.4 11
234.0781 7542.1 1
236.0706 38749.3 8
249.1021 20922.8 4
257.1648 4855.8 1
277.0971 52964.5 11
//
