ACCESSION: MSBNK-LCSB-LU054004
RECORD_TITLE: SSR180711; 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 540
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 6861
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6859
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR180711
CH$NAME: 4-Bromophenyl 1,4-diazabicyclo(3.2.2)nonane-4-carboxylate
CH$NAME: (4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H17BrN2O2
CH$EXACT_MASS: 324.0473
CH$SMILES: BrC1=CC=C(OC(=O)N2CCN3CCC2CC3)C=C1
CH$IUPAC: InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2
CH$LINK: CAS
298198-52-4
CH$LINK: PUBCHEM
CID:9797360
CH$LINK: INCHIKEY
RXLOZRCLQMJJLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7973126
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 13.135 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 325.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7642096.875
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: splash10-053r-9110000000-71eb5a15ac02cc0ca7d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.42
53.0386 C4H5+ 1 53.0386 0.07
54.0339 C3H4N+ 1 54.0338 1.76
55.0543 C4H7+ 1 55.0542 0.44
56.0495 C3H6N+ 1 56.0495 0.23
57.0699 C4H9+ 1 57.0699 0.41
58.0651 C3H8N+ 1 58.0651 -0.38
65.0386 C5H5+ 1 65.0386 0.92
67.0417 C4H5N+ 1 67.0417 0.13
67.0542 C5H7+ 1 67.0542 -0.25
68.0494 C4H6N+ 1 68.0495 -0.59
69.0447 C3H5N2+ 1 69.0447 0.3
69.0573 C4H7N+ 1 69.0573 -0.07
70.0287 C3H4NO+ 1 70.0287 -0.52
70.0651 C4H8N+ 1 70.0651 -0.1
71.073 C4H9N+ 1 71.073 0.96
78.0465 C6H6+ 1 78.0464 0.91
79.0179 C5H3O+ 1 79.0178 0.19
80.0495 C5H6N+ 1 80.0495 -0.21
82.0651 C5H8N+ 1 82.0651 0.29
83.0604 C4H7N2+ 1 83.0604 0.09
83.0729 C5H9N+ 1 83.073 -0.22
84.0808 C5H10N+ 1 84.0808 0.28
85.0398 C3H5N2O+ 1 85.0396 1.97
91.0542 C7H7+ 1 91.0542 0.18
92.0621 C7H8+ 1 92.0621 0.87
94.0414 C6H6O+ 1 94.0413 0.41
96.0445 C5H6NO+ 1 96.0444 0.8
97.0397 C4H5N2O+ 1 97.0396 0.68
97.0761 C5H9N2+ 1 97.076 0.51
98.0601 C5H8NO+ 1 98.06 0.44
98.0839 C5H10N2+ 1 98.0838 0.85
99.0552 C4H7N2O+ 1 99.0553 -0.44
104.062 C8H8+ 1 104.0621 -0.7
113.0708 C5H9N2O+ 1 113.0709 -1.16
118.0652 C8H8N+ 1 118.0651 0.63
120.057 C8H8O+ 1 120.057 0.23
125.071 C6H9N2O+ 1 125.0709 0.3
126.0787 C6H10N2O+ 1 126.0788 -0.16
126.1153 C7H14N2+ 1 126.1151 1.47
130.065 C9H8N+ 1 130.0651 -0.69
130.9491 C4H4Br+ 1 130.9491 0.08
131.0494 C9H7O+ 1 131.0491 2.06
132.0571 C9H8O+ 1 132.057 0.79
153.1022 C8H13N2O+ 1 153.1022 -0.2
154.9497 C6H4Br+ 1 154.9491 4.23
156.9645 C6H6Br+ 1 156.9647 -1.81
168.9653 C7H6Br+ 1 168.9647 3.04
170.9804 C7H8Br+ 1 170.9804 0.28
172.9597 C6H6BrO+ 1 172.9597 0.27
181.9602 C7H5BrN+ 1 181.96 1.11
182.9553 C6H4BrN2+ 1 182.9552 0.39
184.9597 C7H6BrO+ 1 184.9597 0.27
198.9753 C8H8BrO+ 1 198.9753 0.08
210.9754 C9H8BrO+ 1 210.9753 0.45
241.9812 C9H9BrNO2+ 1 241.9811 0.23
253.9811 C10H9BrNO2+ 1 253.9811 -0.07
255.9972 C10H11BrNO2+ 1 255.9968 1.65
267.9968 C11H11BrNO2+ 1 267.9968 0.1
297.0234 C12H14BrN2O2+ 1 297.0233 0.41
325.0547 C14H18BrN2O2+ 1 325.0546 0.17
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
53.0022 5721.6 2
53.0386 15616.4 6
54.0339 5171.9 2
55.0543 532938.1 226
56.0495 1235873.5 525
57.0699 24284 10
58.0651 6421.1 2
65.0386 15749.6 6
67.0417 18432.5 7
67.0542 142074.6 60
68.0494 60285.6 25
69.0447 25624 10
69.0573 14287.3 6
70.0287 38562.6 16
70.0651 58400.9 24
71.073 6867.4 2
78.0465 3252.4 1
79.0179 3101.7 1
80.0495 55310.7 23
82.0651 382932.3 162
83.0604 15253.6 6
83.0729 3459.5 1
84.0808 2347276.8 999
85.0398 4736.2 2
91.0542 3708.5 1
92.0621 4088.9 1
94.0414 127974.4 54
96.0445 12461.2 5
97.0397 18818.6 8
97.0761 143129.8 60
98.0601 4225.6 1
98.0839 14207.4 6
99.0552 42526.9 18
104.062 3577 1
113.0708 3471.4 1
118.0652 10202.2 4
120.057 32424.4 13
125.071 486776.5 207
126.0787 24557 10
126.1153 7940 3
130.065 9286 3
130.9491 9052.7 3
131.0494 2736.7 1
132.0571 5420.5 2
153.1022 6537 2
154.9497 8262.5 3
156.9645 5419.7 2
168.9653 5489.6 2
170.9804 8281.1 3
172.9597 234099 99
181.9602 4954.8 2
182.9553 157029.3 66
184.9597 32775.3 13
198.9753 22663.7 9
210.9754 10189.3 4
241.9812 369379.7 157
253.9811 48112.8 20
255.9972 17474.2 7
267.9968 442734.2 188
297.0234 221488.8 94
325.0547 201249 85
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