ACCESSION: MSBNK-LCSB-LU054006
RECORD_TITLE: SSR180711; 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 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 6821
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6820
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 6999652.6875
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: splash10-0a59-9300000000-d07cab5eea4ad474d054
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.75
51.023 C4H3+ 1 51.0229 0.82
52.0308 C4H4+ 1 52.0308 1.1
53.0022 C3HO+ 1 53.0022 0.74
53.0386 C4H5+ 1 53.0386 0.79
54.0339 C3H4N+ 1 54.0338 0.98
55.0543 C4H7+ 1 55.0542 0.86
56.0495 C3H6N+ 1 56.0495 0.71
57.0573 C3H7N+ 1 57.0573 0.72
57.0699 C4H9+ 1 57.0699 0.81
58.0651 C3H8N+ 1 58.0651 0.21
65.0386 C5H5+ 1 65.0386 -0.14
66.0464 C5H6+ 1 66.0464 -0.66
67.0416 C4H5N+ 1 67.0417 -0.43
67.0542 C5H7+ 1 67.0542 -0.02
68.0495 C4H6N+ 1 68.0495 0.31
69.0447 C3H5N2+ 1 69.0447 0.08
69.0573 C4H7N+ 1 69.0573 -0.4
70.0287 C3H4NO+ 1 70.0287 -0.09
70.0651 C4H8N+ 1 70.0651 0.12
71.0604 C3H7N2+ 1 71.0604 0.67
71.073 C4H9N+ 1 71.073 0.1
75.0229 C6H3+ 1 75.0229 0.31
76.0308 C6H4+ 1 76.0308 0.49
78.0464 C6H6+ 1 78.0464 0.42
79.0179 C5H3O+ 1 79.0178 1.06
80.0257 C5H4O+ 1 80.0257 0.34
80.0495 C5H6N+ 1 80.0495 0.27
81.0336 C5H5O+ 1 81.0335 1.25
82.0652 C5H8N+ 1 82.0651 0.38
83.0604 C4H7N2+ 1 83.0604 -0.28
83.0732 C5H9N+ 1 83.073 2.81
84.0808 C5H10N+ 1 84.0808 0.73
85.0397 C3H5N2O+ 1 85.0396 0.17
90.0465 C7H6+ 1 90.0464 1.1
91.0543 C7H7+ 1 91.0542 0.69
92.0621 C7H8+ 1 92.0621 0.37
94.0414 C6H6O+ 1 94.0413 0.66
95.0492 C6H7O+ 1 95.0491 0.75
95.0606 C5H7N2+ 1 95.0604 2
96.0445 C5H6NO+ 1 96.0444 1.03
97.0397 C4H5N2O+ 1 97.0396 0.68
97.0761 C5H9N2+ 1 97.076 0.75
98.0363 C5H6O2+ 1 98.0362 0.57
98.0839 C5H10N2+ 1 98.0838 0.38
99.0553 C4H7N2O+ 1 99.0553 0.26
103.0543 C8H7+ 1 103.0542 0.29
104.0621 C8H8+ 1 104.0621 0.69
106.0415 C7H6O+ 1 106.0413 1.4
117.0698 C9H9+ 1 117.0699 -0.27
118.0414 C8H6O+ 1 118.0413 0.55
118.0653 C8H8N+ 1 118.0651 1.34
119.0492 C8H7O+ 1 119.0491 0.45
120.057 C8H8O+ 1 120.057 0.35
125.071 C6H9N2O+ 1 125.0709 0.67
126.0787 C6H10N2O+ 1 126.0788 -0.22
126.1154 C7H14N2+ 1 126.1151 1.65
130.0652 C9H8N+ 1 130.0651 0.6
130.9491 C4H4Br+ 1 130.9491 0.32
131.0492 C9H7O+ 1 131.0491 0.78
132.0568 C9H8O+ 1 132.057 -1.06
142.9492 C5H4Br+ 1 142.9491 1.04
144.081 C10H10N+ 1 144.0808 1.22
154.9491 C6H4Br+ 1 154.9491 0.19
156.9649 C6H6Br+ 1 156.9647 0.82
158.944 C5H4BrO+ 1 158.944 0.04
168.9649 C7H6Br+ 1 168.9647 1.06
170.9437 C6H4BrO+ 1 170.944 -1.73
170.9807 C7H8Br+ 1 170.9804 2.06
172.9598 C6H6BrO+ 1 172.9597 0.8
181.9602 C7H5BrN+ 1 181.96 1.11
181.9728 C8H7Br+ 1 181.9726 1.18
182.9554 C6H4BrN2+ 1 182.9552 0.8
183.953 C7H5BrO+ 1 183.9518 6.39
184.9597 C7H6BrO+ 1 184.9597 0.27
198.9754 C8H8BrO+ 1 198.9753 0.24
241.9813 C9H9BrNO2+ 1 241.9811 0.86
253.9815 C10H9BrNO2+ 1 253.9811 1.38
267.9969 C11H11BrNO2+ 1 267.9968 0.66
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0152 7159.2 6
51.023 6272.7 5
52.0308 8613.2 7
53.0022 14866 13
53.0386 32281.2 29
54.0339 15470.2 13
55.0543 737308.8 665
56.0495 1106476.1 999
57.0573 6584.4 5
57.0699 17387.1 15
58.0651 10230.8 9
65.0386 38457.8 34
66.0464 8614.5 7
67.0416 28285.5 25
67.0542 94089.5 84
68.0495 158198.4 142
69.0447 45782.8 41
69.0573 30850.4 27
70.0287 60240.5 54
70.0651 121802.1 109
71.0604 3214.3 2
71.073 11981.1 10
75.0229 85358.8 77
76.0308 117097.5 105
78.0464 27166.5 24
79.0179 11017.8 9
80.0257 16606 14
80.0495 50295.9 45
81.0336 15966.7 14
82.0652 140928.9 127
83.0604 16401.3 14
83.0732 3076.5 2
84.0808 347911.7 314
85.0397 2619.1 2
90.0465 8414.6 7
91.0543 39354.8 35
92.0621 36701.2 33
94.0414 373610.5 337
95.0492 6354.9 5
95.0606 2448.3 2
96.0445 11309.7 10
97.0397 6458.6 5
97.0761 112660.3 101
98.0363 9598.8 8
98.0839 16236.5 14
99.0553 15845.6 14
103.0543 6657.8 6
104.0621 9579 8
106.0415 2801.1 2
117.0698 2546 2
118.0414 5711.8 5
118.0653 32656.9 29
119.0492 6681.2 6
120.057 59634.5 53
125.071 75061.8 67
126.0787 2483.8 2
126.1154 4541.6 4
130.0652 36620.2 33
130.9491 59091.5 53
131.0492 7569.6 6
132.0568 4604.2 4
142.9492 8859 7
144.081 8522.4 7
154.9491 71560.4 64
156.9649 6497.6 5
158.944 7297.3 6
168.9649 14482.9 13
170.9437 3421.1 3
170.9807 8199.1 7
172.9598 330831.6 298
181.9602 9926.8 8
181.9728 2868.4 2
182.9554 685932.1 619
183.953 3179.5 2
184.9597 13695.3 12
198.9754 6180.1 5
241.9813 26657.9 24
253.9815 3340.1 3
267.9969 54026.4 48
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