ACCESSION: MSBNK-LCSB-LU054005
RECORD_TITLE: SSR180711; 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 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 6858
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6856
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 7297522.625
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: splash10-0a59-9200000000-26cbc722fc20ae12065c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.84
51.0229 C4H3+ 1 51.0229 0.15
52.0308 C4H4+ 1 52.0308 1.02
53.0022 C3HO+ 1 53.0022 0.09
53.0386 C4H5+ 1 53.0386 0.65
54.0339 C3H4N+ 1 54.0338 0.49
55.0543 C4H7+ 1 55.0542 0.58
56.0495 C3H6N+ 1 56.0495 0.37
57.0574 C3H7N+ 1 57.0573 0.99
57.0698 C4H9+ 1 57.0699 -0.53
58.0652 C3H8N+ 1 58.0651 0.74
65.0385 C5H5+ 1 65.0386 -1.31
66.0464 C5H6+ 1 66.0464 -0.66
67.0416 C4H5N+ 1 67.0417 -0.55
67.0542 C5H7+ 1 67.0542 -0.36
68.0495 C4H6N+ 1 68.0495 -0.36
69.0447 C3H5N2+ 1 69.0447 -0.14
69.0573 C4H7N+ 1 69.0573 -0.4
69.0698 C5H9+ 1 69.0699 -0.77
70.0287 C3H4NO+ 1 70.0287 -0.52
70.0651 C4H8N+ 1 70.0651 -0.1
71.0602 C3H7N2+ 1 71.0604 -2.98
71.0729 C4H9N+ 1 71.073 -0.33
75.0229 C6H3+ 1 75.0229 -0.5
76.0308 C6H4+ 1 76.0308 0.39
78.0463 C6H6+ 1 78.0464 -0.76
79.0178 C5H3O+ 1 79.0178 0
80.0257 C5H4O+ 1 80.0257 0.15
80.0495 C5H6N+ 1 80.0495 -0.21
81.0335 C5H5O+ 1 81.0335 0.22
82.0651 C5H8N+ 1 82.0651 0.2
83.0604 C4H7N2+ 1 83.0604 0.37
84.0808 C5H10N+ 1 84.0808 0.37
85.0393 C3H5N2O+ 1 85.0396 -3.86
90.0464 C7H6+ 1 90.0464 0.25
91.0542 C7H7+ 1 91.0542 -0.4
92.0621 C7H8+ 1 92.0621 0.04
94.0414 C6H6O+ 1 94.0413 0.41
95.049 C6H7O+ 1 95.0491 -1.5
95.0605 C5H7N2+ 1 95.0604 1.6
96.0443 C5H6NO+ 1 96.0444 -0.87
97.0396 C4H5N2O+ 1 97.0396 -0.9
97.0761 C5H9N2+ 1 97.076 0.59
98.0362 C5H6O2+ 1 98.0362 -0.44
98.0602 C5H8NO+ 1 98.06 1.29
98.0839 C5H10N2+ 1 98.0838 0.3
99.0553 C4H7N2O+ 1 99.0553 -0.05
103.0544 C8H7+ 1 103.0542 1.47
104.0621 C8H8+ 1 104.0621 0.32
106.0413 C7H6O+ 1 106.0413 -0.54
113.0714 C5H9N2O+ 1 113.0709 4.38
117.0697 C9H9+ 1 117.0699 -1.64
118.0412 C8H6O+ 1 118.0413 -0.68
118.0652 C8H8N+ 1 118.0651 0.76
119.0493 C8H7O+ 1 119.0491 1.6
120.057 C8H8O+ 1 120.057 0.61
125.071 C6H9N2O+ 1 125.0709 0.42
126.0788 C6H10N2O+ 1 126.0788 0.08
126.1151 C7H14N2+ 1 126.1151 -0.41
130.0651 C9H8N+ 1 130.0651 -0.1
130.9491 C4H4Br+ 1 130.9491 0.43
131.0491 C9H7O+ 1 131.0491 -0.39
132.057 C9H8O+ 1 132.057 -0.02
142.9488 C5H4Br+ 1 142.9491 -1.73
144.0809 C10H10N+ 1 144.0808 0.69
154.9491 C6H4Br+ 1 154.9491 -0.1
156.9648 C6H6Br+ 1 156.9647 0.43
158.9445 C5H4BrO+ 1 158.944 3.01
168.9647 C7H6Br+ 1 168.9647 -0.21
170.9438 C6H4BrO+ 1 170.944 -1.37
170.9805 C7H8Br+ 1 170.9804 0.9
172.9597 C6H6BrO+ 1 172.9597 0.53
181.9601 C7H5BrN+ 1 181.96 0.35
181.9718 C8H7Br+ 1 181.9726 -4.27
182.9553 C6H4BrN2+ 1 182.9552 0.55
183.9524 C7H5BrO+ 1 183.9518 2.99
184.9596 C7H6BrO+ 1 184.9597 -0.56
198.9755 C8H8BrO+ 1 198.9753 1.23
241.9812 C9H9BrNO2+ 1 241.9811 0.49
253.9807 C10H9BrNO2+ 1 253.9811 -1.57
255.9969 C10H11BrNO2+ 1 255.9968 0.46
267.9969 C11H11BrNO2+ 1 267.9968 0.32
297.0235 C12H14BrN2O2+ 1 297.0233 0.51
325.0554 C14H18BrN2O2+ 1 325.0546 2.33
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
50.0152 3907 2
51.0229 3577.9 2
52.0308 4965.6 3
53.0022 6936.3 5
53.0386 26020.3 19
54.0339 12355.2 9
55.0543 731251.1 542
56.0495 1346635.5 999
57.0574 3991.9 2
57.0698 24519 18
58.0652 13660.4 10
65.0385 19238.7 14
66.0464 3143 2
67.0416 19323 14
67.0542 130938.7 97
68.0495 124204.9 92
69.0447 37309 27
69.0573 21328.6 15
69.0698 3306.6 2
70.0287 60458.7 44
70.0651 137017.4 101
71.0602 3025.4 2
71.0729 10930.6 8
75.0229 15679.7 11
76.0308 16197.8 12
78.0463 14889.3 11
79.0178 9171.7 6
80.0257 11443 8
80.0495 61168.4 45
81.0335 2739.6 2
82.0651 234420.1 173
83.0604 21863.3 16
84.0808 980907.6 727
85.0393 3339.9 2
90.0464 3477.6 2
91.0542 15838.7 11
92.0621 16140.4 11
94.0414 292934.1 217
95.049 4102.6 3
95.0605 2855.3 2
96.0443 13123.6 9
97.0396 11151.9 8
97.0761 170554.8 126
98.0362 5895.9 4
98.0602 4719.6 3
98.0839 19349.9 14
99.0553 28050.4 20
103.0544 2906.1 2
104.0621 11006.8 8
106.0413 3005.4 2
113.0714 2492.4 1
117.0697 2474.4 1
118.0412 5571.9 4
118.0652 22335 16
119.0493 3131.9 2
120.057 63599.7 47
125.071 268704.9 199
126.0788 13718 10
126.1151 3346.4 2
130.0651 31336.7 23
130.9491 36460.4 27
131.0491 3375 2
132.057 9946.1 7
142.9488 2350.3 1
144.0809 6810 5
154.9491 24757.3 18
156.9648 11381.3 8
158.9445 4332.4 3
168.9647 11105.1 8
170.9438 3552.8 2
170.9805 18432.3 13
172.9597 318349.8 236
181.9601 18302.4 13
181.9718 2760.3 2
182.9553 506165 375
183.9524 3794.6 2
184.9596 39437.8 29
198.9755 17598.1 13
241.9812 142750.4 105
253.9807 17146.4 12
255.9969 9073.9 6
267.9969 251072.3 186
297.0235 22228.9 16
325.0554 9548.5 7
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