ACCESSION: MSBNK-LCSB-LU062903
RECORD_TITLE: SB236057A; 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 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 8129
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8126
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 13844728.5
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: splash10-0059-7490130000-00f26b9f0d9c0a52e519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.59
56.0494 C3H6N+ 1 56.0495 -0.58
58.0651 C3H8N+ 1 58.0651 -0.71
67.0541 C5H7+ 1 67.0542 -1.5
68.0494 C4H6N+ 1 68.0495 -1.26
69.0572 C4H7N+ 1 69.0573 -0.95
70.065 C4H8N+ 1 70.0651 -1.18
72.0806 C4H10N+ 1 72.0808 -2.05
79.0542 C6H7+ 1 79.0542 -0.5
80.0494 C5H6N+ 1 80.0495 -1.16
81.0572 C5H7N+ 1 81.0573 -0.98
81.0697 C6H9+ 1 81.0699 -1.77
82.0651 C5H8N+ 1 82.0651 -0.73
83.0239 C3H3N2O+ 1 83.024 -0.63
84.0807 C5H10N+ 1 84.0808 -0.54
85.0886 C5H11N+ 1 85.0886 -0.14
86.0964 C5H12N+ 1 86.0964 -0.73
93.0698 C7H9+ 1 93.0699 -0.52
94.0651 C6H8N+ 1 94.0651 -0.22
95.0728 C6H9N+ 1 95.073 -1.64
96.0807 C6H10N+ 1 96.0808 -0.72
97.0885 C6H11N+ 1 97.0886 -0.78
98.0964 C6H12N+ 1 98.0964 0.04
105.0699 C8H9+ 1 105.0699 0.5
107.0854 C8H11+ 1 107.0855 -0.93
108.0807 C7H10N+ 1 108.0808 -0.79
109.0885 C7H11N+ 1 109.0886 -0.61
110.0964 C7H12N+ 1 110.0964 -0.64
112.112 C7H14N+ 1 112.1121 -0.28
120.0806 C8H10N+ 1 120.0808 -1.09
122.0964 C8H12N+ 1 122.0964 -0.5
123.1042 C8H13N+ 1 123.1043 -0.47
124.112 C8H14N+ 1 124.1121 -0.43
125.1199 C8H15N+ 1 125.1199 -0.4
134.06 C8H8NO+ 2 134.06 -0.52
150.1278 C10H16N+ 1 150.1277 0.47
158.0966 C11H12N+ 1 158.0964 0.79
165.0695 C13H9+ 1 165.0699 -2.19
166.0776 C13H10+ 1 166.0777 -0.6
171.0806 C12H11O+ 2 171.0804 0.72
172.0755 C11H10NO+ 2 172.0757 -0.85
173.0835 C11H11NO+ 2 173.0835 -0.12
174.0911 C11H12NO+ 2 174.0913 -1.51
180.0806 C13H10N+ 2 180.0808 -1.25
184.112 C13H14N+ 2 184.1121 -0.41
185.0835 C12H11NO+ 2 185.0835 -0.34
186.0912 C12H12NO+ 2 186.0913 -0.65
187.0991 C12H13NO+ 2 187.0992 -0.46
191.0726 C14H9N+ 2 191.073 -1.7
193.0647 C14H9O+ 2 193.0648 -0.27
194.0733 C14H10O+ 2 194.0726 3.46
199.0059 C14HNO+ 1 199.0053 3.34
200.1071 C13H14NO+ 2 200.107 0.38
201.1035 C12H13N2O+ 1 201.1022 6.26
201.1148 C13H15NO+ 2 201.1148 -0.12
206.0963 C15H12N+ 2 206.0964 -0.78
208.0755 C14H10NO+ 2 208.0757 -0.83
220.0755 C15H10NO+ 2 220.0757 -0.82
229.1335 C14H17N2O+ 1 229.1335 -0.07
230.1414 C14H18N2O+ 1 230.1414 0.02
236.0704 C15H10NO2+ 2 236.0706 -0.72
249.1022 C16H13N2O+ 1 249.1022 -0.11
257.1646 C16H21N2O+ 2 257.1648 -0.89
258.1724 C16H22N2O+ 2 258.1727 -0.92
275.0808 C17H11N2O2+ 1 275.0815 -2.58
277.097 C17H13N2O2+ 1 277.0972 -0.65
305.1281 C19H17N2O2+ 2 305.1285 -1.17
393.1585 C26H21N2O2+ 2 393.1598 -3.13
409.1548 C26H21N2O3+ 3 409.1547 0.25
412.1647 C25H22N3O3+ 3 412.1656 -2.06
450.1812 C28H24N3O3+ 3 450.1812 0.04
462.1815 C29H24N3O3+ 2 462.1812 0.5
476.2334 C31H30N3O2+ 2 476.2333 0.29
478.2113 C30H28N3O3+ 2 478.2125 -2.49
478.2481 C31H32N3O2+ 2 478.2489 -1.61
494.2438 C31H32N3O3+ 1 494.2438 -0.04
507.2394 C31H31N4O3+ 1 507.2391 0.6
533.2548 C33H33N4O3+ 1 533.2547 0.23
535.2705 C33H35N4O3+ 1 535.2704 0.19
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
55.0542 11033.6 2
56.0494 197383.6 37
58.0651 1076759.9 203
67.0541 23805.8 4
68.0494 22006.5 4
69.0572 27565.6 5
70.065 16391.7 3
72.0806 54363 10
79.0542 28584 5
80.0494 7655.6 1
81.0572 7211.5 1
81.0697 23147.9 4
82.0651 96788.1 18
83.0239 11407.1 2
84.0807 3004055 567
85.0886 36498.9 6
86.0964 163986.3 30
93.0698 6931.9 1
94.0651 39859.4 7
95.0728 24030.3 4
96.0807 490813.9 92
97.0885 160406.6 30
98.0964 6511.6 1
105.0699 7099.1 1
107.0854 11960.7 2
108.0807 73608.1 13
109.0885 20178.5 3
110.0964 1953247.1 368
112.112 6047.8 1
120.0806 17541.8 3
122.0964 151238 28
123.1042 138885 26
124.112 580540.7 109
125.1199 42543.3 8
134.06 9094.1 1
150.1278 23855.5 4
158.0966 9817.7 1
165.0695 39111.7 7
166.0776 12732.3 2
171.0806 6142.7 1
172.0755 86908.2 16
173.0835 11208.5 2
174.0911 17251.5 3
180.0806 18332.1 3
184.112 12294.9 2
185.0835 11354.2 2
186.0912 44521.9 8
187.0991 27522.3 5
191.0726 17902.3 3
193.0647 93487.8 17
194.0733 5458.5 1
199.0059 9890 1
200.1071 42291.9 7
201.1035 6230.9 1
201.1148 21702.4 4
206.0963 24744 4
208.0755 35813.3 6
220.0755 45531.1 8
229.1335 82866.7 15
230.1414 25408.7 4
236.0704 532143.8 100
249.1022 42189.1 7
257.1646 136041.8 25
258.1724 63937.2 12
275.0808 19425.5 3
277.097 5290785.5 999
305.1281 38951.5 7
393.1585 15224.3 2
409.1548 83854.4 15
412.1647 21057.4 3
450.1812 741796.6 140
462.1815 63486.4 11
476.2334 14272.2 2
478.2113 52978.5 10
478.2481 261294.1 49
494.2438 105422.2 19
507.2394 40262.8 7
533.2548 304860.5 57
535.2705 1825041 344
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