ACCESSION: MSBNK-LCSB-LU054002
RECORD_TITLE: SSR180711; LC-ESI-QFT; MS2; CE: 30; 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 6890
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6888
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8176842.375
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: splash10-004i-2009000000-013d9e13ff9bb5c98881
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.1
56.0494 C3H6N+ 1 56.0495 -0.72
67.0541 C5H7+ 1 67.0542 -1.5
82.0651 C5H8N+ 1 82.0651 -0.83
84.0807 C5H10N+ 1 84.0808 -0.72
125.0708 C6H9N2O+ 1 125.0709 -1.34
153.1023 C8H13N2O+ 1 153.1022 0.4
154.9502 C6H4Br+ 1 154.9491 7.38
172.9596 C6H6BrO+ 1 172.9597 -0.26
241.9805 C9H9BrNO2+ 1 241.9811 -2.35
297.0232 C12H14BrN2O2+ 1 297.0233 -0.52
325.0544 C14H18BrN2O2+ 1 325.0546 -0.76
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
55.0542 27967 3
56.0494 118534.8 15
67.0541 10441.7 1
82.0651 307033.2 40
84.0807 1343892.4 177
125.0708 18653.8 2
153.1023 10769 1
154.9502 16357.1 2
172.9596 24174 3
241.9805 25270.3 3
297.0232 201080.7 26
325.0544 7545712.5 999
//
