ACCESSION: MSBNK-LCSB-LU054003
RECORD_TITLE: SSR180711; 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 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 6885
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6883
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 7978329.5
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: splash10-003r-9013000000-e056079fda866a01f373
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.65
55.0543 C4H7+ 1 55.0542 0.44
56.0495 C3H6N+ 1 56.0495 0.3
57.0699 C4H9+ 1 57.0699 0.54
58.0653 C3H8N+ 1 58.0651 2.18
65.0387 C5H5+ 1 65.0386 1.27
67.0416 C4H5N+ 1 67.0417 -0.21
67.0542 C5H7+ 1 67.0542 -0.36
68.0494 C4H6N+ 1 68.0495 -0.59
69.0447 C3H5N2+ 1 69.0447 0.08
69.0572 C4H7N+ 1 69.0573 -1.39
70.0287 C3H4NO+ 1 70.0287 -1.07
70.0651 C4H8N+ 1 70.0651 -0.75
80.0496 C5H6N+ 1 80.0495 1.03
82.0651 C5H8N+ 1 82.0651 0.1
84.0808 C5H10N+ 1 84.0808 0.19
94.0413 C6H6O+ 1 94.0413 -0.15
97.0396 C4H5N2O+ 1 97.0396 -0.74
97.0761 C5H9N2+ 1 97.076 0.35
99.0553 C4H7N2O+ 1 99.0553 -0.05
120.0572 C8H8O+ 1 120.057 2.26
125.071 C6H9N2O+ 1 125.0709 0.24
126.0788 C6H10N2O+ 1 126.0788 0.08
126.1155 C7H14N2+ 1 126.1151 2.44
153.1025 C8H13N2O+ 1 153.1022 1.49
154.9502 C6H4Br+ 1 154.9491 6.99
172.9597 C6H6BrO+ 1 172.9597 0.18
182.9551 C6H4BrN2+ 1 182.9552 -0.7
184.9597 C7H6BrO+ 1 184.9597 0.52
198.9754 C8H8BrO+ 1 198.9753 0.47
210.9756 C9H8BrO+ 1 210.9753 1.24
241.9812 C9H9BrNO2+ 1 241.9811 0.23
253.9811 C10H9BrNO2+ 1 253.9811 -0.01
255.997 C10H11BrNO2+ 1 255.9968 0.99
267.9968 C11H11BrNO2+ 1 267.9968 0.21
271.0078 C10H12BrN2O2+ 1 271.0077 0.56
297.0235 C12H14BrN2O2+ 1 297.0233 0.51
325.0547 C14H18BrN2O2+ 1 325.0546 0.27
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0386 7534.7 2
55.0543 223332.5 60
56.0495 747259.4 203
57.0699 13622.9 3
58.0653 4402.6 1
65.0387 4564.2 1
67.0416 6642 1
67.0542 85607.5 23
68.0494 7427.6 2
69.0447 7100.4 1
69.0572 4504.8 1
70.0287 15577.1 4
70.0651 7041.7 1
80.0496 17256.1 4
82.0651 555713.6 151
84.0808 3669065.8 999
94.0413 16218.2 4
97.0396 13915 3
97.0761 51308.9 13
99.0553 45602.8 12
120.0572 5177.3 1
125.071 299300.7 81
126.0788 10283.4 2
126.1155 5660.9 1
153.1025 12620.3 3
154.9502 10649.6 2
172.9597 116095.5 31
182.9551 8552.8 2
184.9597 11389.7 3
198.9754 14932.6 4
210.9756 6915.3 1
241.9812 261519.5 71
253.9811 43036.3 11
255.997 10969.6 2
267.9968 206240.2 56
271.0078 10201.4 2
297.0235 590210.6 160
325.0547 2148314 584
//
