ACCESSION: MSBNK-LCSB-LU050702
RECORD_TITLE: PHA-00568487; 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 507
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 5646
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5644
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PHA-00568487
CH$NAME: N-(3R)-1-Azabicyclo(2.2.2)oct-3-yl-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CH$NAME: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N2O3
CH$EXACT_MASS: 288.1474
CH$SMILES: O=C(N[C@H]1CN2CCC1CC2)C1=CC2=C(OCCO2)C=C1
CH$IUPAC: InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)/t13-/m0/s1
CH$LINK: PUBCHEM
CID:9932000
CH$LINK: INCHIKEY
LUVXHMJTVXZFPD-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER
8107630
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.712 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21091589.25
MS$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$SPLASH: splash10-000i-0190000000-edfbb8b4989f0288fe39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0651 C5H8N+ 1 82.0651 -0.73
96.0808 C6H10N+ 1 96.0808 -0.09
110.0964 C7H12N+ 1 110.0964 -0.43
125.1073 C7H13N2+ 1 125.1073 -0.07
128.1069 C7H14NO+ 1 128.107 -0.9
149.0597 C9H9O2+ 1 149.0597 -0.27
162.0548 C9H8NO2+ 1 162.055 -1.12
163.0388 C9H7O3+ 1 163.039 -0.96
180.0655 C9H10NO3+ 1 180.0655 -0.34
272.1267 C16H18NO3+ 1 272.1281 -5.38
289.1545 C16H21N2O3+ 1 289.1547 -0.71
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
82.0651 59398.5 3
96.0808 17807.4 1
110.0964 694916.4 45
125.1073 45941.4 3
128.1069 188209.8 12
149.0597 58116.7 3
162.0548 20707.3 1
163.0388 655525 43
180.0655 32148.2 2
272.1267 18339.4 1
289.1545 15095035 999
//
