ACCESSION: MSBNK-LCSB-LU014305
RECORD_TITLE: SB413217A; 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 143
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7922
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7921
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SB413217A
CH$NAME: (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C30H35FN4O2
CH$EXACT_MASS: 502.2744
CH$SMILES: Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1
CH$IUPAC: InChI=1S/C30H35FN4O2/c1-21-32-30(34-37-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36)/b13-6+
CH$LINK: PUBCHEM
CID:18173272
CH$LINK: INCHIKEY
IRGFNBRYIWLUOO-AWNIVKPZSA-N
CH$LINK: CHEMSPIDER
13227332
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 15.241 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 503.2817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8454790
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: splash10-00di-2900000000-c26e39e88b6f0a741044
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.58
53.0023 C3HO+ 1 53.0022 2.11
53.0387 C4H5+ 1 53.0386 1.52
55.0179 C3H3O+ 1 55.0178 0.17
55.0543 C4H7+ 1 55.0542 0.85
56.0495 C3H6N+ 1 56.0495 0.59
58.0652 C3H8N+ 1 58.0651 0.53
65.0386 C5H5+ 2 65.0386 -0.18
66.0463 C5H6+ 2 66.0464 -0.98
67.0542 C5H7+ 2 67.0542 -0.39
69.0698 FH8N3+ 2 69.0697 1.1
75.0229 C6H3+ 2 75.0229 -0.53
77.0385 C6H5+ 2 77.0386 -0.54
79.0542 C6H7+ 3 79.0542 -0.25
81.0699 C6H9+ 3 81.0699 0.1
91.0542 C7H7+ 3 91.0542 0.18
94.0776 C7H10+ 3 94.0777 -0.96
95.029 C6H4F+ 1 95.0292 -2.06
95.0492 C6H7O+ 4 95.0491 0.54
95.0855 C7H11+ 3 95.0855 0.12
97.0447 C6H6F+ 1 97.0448 -0.94
98.0965 C6H12N+ 3 98.0964 0.93
101.0385 C8H5+ 3 101.0386 -0.32
103.0543 C8H7+ 3 103.0542 0.36
105.0335 C7H5O+ 4 105.0335 -0.28
105.0447 C6H5N2+ 2 105.0447 -0.23
105.0699 C8H9+ 3 105.0699 0.51
107.0855 C8H11+ 3 107.0855 0.09
109.1012 C8H13+ 3 109.1012 0.3
113.0398 C6H6FO+ 3 113.0397 0.9
115.0542 C9H7+ 3 115.0542 0.02
116.0621 C9H8+ 3 116.0621 0.26
117.0573 C8H7N+ 3 117.0573 -0.27
117.07 C9H9+ 3 117.0699 1.01
118.0413 C8H6O+ 4 118.0413 0.27
118.0779 C9H10+ 3 118.0777 1.29
119.0492 C8H7O+ 4 119.0491 0.81
120.0371 C8H5F+ 1 120.037 0.88
121.0448 C8H6F+ 1 121.0448 0.02
123.0353 C6H4FN2+ 1 123.0353 -0.42
123.0604 C8H8F+ 1 123.0605 -0.47
124.0558 C7H7FN+ 1 124.0557 1.06
124.1122 C8H14N+ 3 124.1121 1.01
127.0542 C10H7+ 3 127.0542 -0.46
128.0496 C9H6N+ 3 128.0495 0.72
128.0621 C10H8+ 3 128.0621 0.11
129.0447 C8H5N2+ 2 129.0447 -0.06
129.0696 C5H8FN3+ 3 129.0697 -0.21
130.0419 C9H6O+ 4 130.0413 4.33
130.0652 C9H8N+ 3 130.0651 0.3
131.0603 C8H7N2+ 2 131.0604 -0.59
131.0732 C9H9N+ 3 131.073 1.72
132.0682 C8H8N2+ 2 132.0682 -0.09
132.0808 C9H10N+ 3 132.0808 0
135.0805 C9H11O+ 4 135.0804 0.46
138.1277 C9H16N+ 3 138.1277 0.03
142.0652 C10H8N+ 3 142.0651 0.53
142.0777 C11H10+ 3 142.0777 -0.24
143.0603 C9H7N2+ 2 143.0604 -0.29
143.0727 C5H8FN4+ 3 143.0728 -0.62
144.0685 C9H8N2+ 2 144.0682 1.74
144.0808 C10H10N+ 3 144.0808 0.24
145.065 C10H9O+ 4 145.0648 1.46
145.0759 C9H9N2+ 2 145.076 -0.56
145.0885 C10H11N+ 3 145.0886 -0.58
146.0601 C9H8NO+ 4 146.06 0.13
146.0836 C9H10N2+ 2 146.0838 -1.58
146.0959 C5H11FN4+ 3 146.0962 -2.43
147.0805 C10H11O+ 4 147.0804 0.34
148.0556 C9H7FN+ 1 148.0557 -0.47
149.0398 C9H6FO+ 3 149.0397 0.21
154.0651 C11H8N+ 3 154.0651 0.12
155.0604 C10H7N2+ 2 155.0604 0.26
155.0726 C6H8FN4+ 3 155.0728 -1.23
156.0683 C10H8N2+ 2 156.0682 0.96
156.0805 C6H9FN4+ 3 156.0806 -0.52
157.076 C10H9N2+ 2 157.076 0
158.0839 C10H10N2+ 2 158.0838 0.02
158.0964 C11H12N+ 3 158.0964 -0.48
159.0917 C10H11N2+ 2 159.0917 0.34
159.1031 C6H12FN4+ 3 159.1041 -6.1
160.0757 C10H10NO+ 4 160.0757 0.01
166.0664 C9H9FNO+ 3 166.0663 1
168.0682 C11H8N2+ 2 168.0682 -0.05
169.0759 C11H9N2+ 2 169.076 -0.67
170.0711 C10H8N3+ 3 170.0713 -0.98
170.0839 C11H10N2+ 2 170.0838 0.52
171.0917 C11H11N2+ 2 171.0917 -0.08
172.0756 C11H10NO+ 4 172.0757 -0.3
173.1071 C11H13N2+ 2 173.1073 -1.45
174.0911 C6H11FN4O+ 4 174.0911 -0.16
183.0915 C12H11N2+ 2 183.0917 -0.71
184.0869 C11H10N3+ 4 184.0869 -0.01
185.0947 C11H11N3+ 4 185.0947 -0.32
185.1072 C12H13N2+ 2 185.1073 -0.42
186.0786 C11H10N2O+ 2 186.0788 -0.92
186.1025 C11H12N3+ 4 186.1026 -0.54
187.0863 C11H11N2O+ 2 187.0866 -1.39
188.118 C11H14N3+ 4 188.1182 -1.23
189.1021 C11H13N2O+ 2 189.1022 -0.6
198.1028 C12H12N3+ 4 198.1026 1.36
200.1182 C12H14N3+ 4 200.1182 0.02
201.1023 C12H13N2O+ 2 201.1022 0.08
212.082 C12H10N3O+ 3 212.0818 0.73
213.1021 C13H13N2O+ 2 213.1022 -0.7
214.1337 C13H16N3+ 4 214.1339 -0.83
227.1052 C13H13N3O+ 3 227.1053 -0.51
230.1283 C13H16N3O+ 3 230.1288 -2.23
242.1288 C14H16N3O+ 3 242.1288 -0.16
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
51.023 3882.4 1
53.0023 23605.3 6
53.0387 30245.1 7
55.0179 5313.4 1
55.0543 60788.8 15
56.0495 19639.9 5
58.0652 27305.6 7
65.0386 90091.6 23
66.0463 4256.3 1
67.0542 1301791.5 338
69.0698 13667.9 3
75.0229 101893 26
77.0385 65753.7 17
79.0542 189948.3 49
81.0699 414409 107
91.0542 285689.1 74
94.0776 5462.6 1
95.029 4476.6 1
95.0492 42167.1 10
95.0855 12753.9 3
97.0447 4911.8 1
98.0965 19944.6 5
101.0385 82552.2 21
103.0543 97017.5 25
105.0335 7855.6 2
105.0447 12443.5 3
105.0699 19899.4 5
107.0855 22594.4 5
109.1012 65148.6 16
113.0398 6912.5 1
115.0542 141487.8 36
116.0621 10808.8 2
117.0573 18252.7 4
117.07 38999.3 10
118.0413 5548.8 1
118.0779 6115.4 1
119.0492 231645.4 60
120.0371 4390.8 1
121.0448 3841515.8 999
123.0353 9219.3 2
123.0604 64800.4 16
124.0558 21332.2 5
124.1122 7980 2
127.0542 11115 2
128.0496 25283.4 6
128.0621 79420.8 20
129.0447 776518.4 201
129.0696 67983.6 17
130.0419 6638.1 1
130.0652 69923.5 18
131.0603 12935.1 3
131.0732 22931.7 5
132.0682 8155.2 2
132.0808 45791.6 11
135.0805 10424.5 2
138.1277 11553 3
142.0652 247288.1 64
142.0777 14078.4 3
143.0603 11220.6 2
143.0727 17670.8 4
144.0685 23646.9 6
144.0808 186507.1 48
145.065 48179.7 12
145.0759 46832.6 12
145.0885 8159.2 2
146.0601 18421.1 4
146.0836 6565.9 1
146.0959 7329.7 1
147.0805 29913.2 7
148.0556 15969.7 4
149.0398 1880215.2 488
154.0651 239540.6 62
155.0604 55929.9 14
155.0726 6478.9 1
156.0683 48641.1 12
156.0805 21478.2 5
157.076 107296.6 27
158.0839 12896.1 3
158.0964 20458.2 5
159.0917 326587.6 84
159.1031 43602.3 11
160.0757 150102 39
166.0664 38842.4 10
168.0682 12877.6 3
169.0759 28559.6 7
170.0711 17293.5 4
170.0839 8743.4 2
171.0917 356246.4 92
172.0756 148888 38
173.1071 13713 3
174.0911 9813.9 2
183.0915 21856.7 5
184.0869 6951.5 1
185.0947 30814.8 8
185.1072 48563.4 12
186.0786 6933.7 1
186.1025 10542.7 2
187.0863 6605 1
188.118 22373.8 5
189.1021 4551 1
198.1028 15513 4
200.1182 160665.8 41
201.1023 84226.8 21
212.082 7823 2
213.1021 11560.1 3
214.1337 8076.8 2
227.1052 11835.8 3
230.1283 12539.2 3
242.1288 120281.9 31
//
