ACCESSION: MSBNK-LCSB-LU050703
RECORD_TITLE: PHA-00568487; 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 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 5622
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5621
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.712 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20053814.90625
MS$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$SPLASH: splash10-03dr-1950000000-5239ec39d19880ee739b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.87
54.0338 C3H4N+ 1 54.0338 0.35
55.0541 C4H7+ 1 55.0542 -1.5
56.0494 C3H6N+ 1 56.0495 -1.2
67.0541 C5H7+ 1 67.0542 -1.61
68.0494 C4H6N+ 1 68.0495 -1.48
69.0572 C4H7N+ 1 69.0573 -1.94
69.0697 C5H9+ 1 69.0699 -1.87
79.0541 C6H7+ 1 79.0542 -1.37
80.0494 C5H6N+ 1 80.0495 -1.07
81.0698 C6H9+ 1 81.0699 -0.92
82.065 C5H8N+ 1 82.0651 -1.2
83.0854 C6H11+ 1 83.0855 -1.72
84.0807 C5H10N+ 1 84.0808 -1.36
91.0542 C7H7+ 1 91.0542 -0.74
93.0698 C7H9+ 1 93.0699 -1.01
94.0651 C6H8N+ 1 94.0651 -0.3
95.0729 C6H9N+ 1 95.073 -0.12
96.0807 C6H10N+ 1 96.0808 -1.04
98.0963 C6H12N+ 1 98.0964 -1.52
108.0806 C7H10N+ 1 108.0808 -1.36
110.0963 C7H12N+ 1 110.0964 -0.98
123.0917 C7H11N2+ 1 123.0917 0.3
125.1072 C7H13N2+ 1 125.1073 -0.86
126.0911 C7H12NO+ 1 126.0913 -1.87
128.1068 C7H14NO+ 1 128.107 -1.14
137.0596 C8H9O2+ 1 137.0597 -0.96
149.0596 C9H9O2+ 1 149.0597 -0.68
162.0549 C9H8NO2+ 1 162.055 -0.27
163.0388 C9H7O3+ 1 163.039 -1.34
164.0707 C9H10NO2+ 1 164.0706 0.61
180.0653 C9H10NO3+ 1 180.0655 -1.18
242.1174 C15H16NO2+ 1 242.1176 -0.69
244.1331 C15H18NO2+ 1 244.1332 -0.26
246.112 C14H16NO3+ 1 246.1125 -1.73
246.1481 C15H20NO2+ 1 246.1489 -3.19
271.1438 C16H19N2O2+ 1 271.1441 -1.22
272.1279 C16H18NO3+ 1 272.1281 -0.78
287.139 C16H19N2O3+ 1 287.139 -0.21
289.1543 C16H21N2O3+ 1 289.1547 -1.23
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0386 8688.8 1
54.0338 7793.3 1
55.0541 62974.9 9
56.0494 208968.2 32
67.0541 45930.4 7
68.0494 140105.7 21
69.0572 44891 6
69.0697 37133.6 5
79.0541 49814.4 7
80.0494 26550.1 4
81.0698 346795.8 53
82.065 712537.6 110
83.0854 14548.8 2
84.0807 11046.4 1
91.0542 27949.6 4
93.0698 82372.2 12
94.0651 16802.7 2
95.0729 28683.4 4
96.0807 157087.4 24
98.0963 24866 3
108.0806 113526 17
110.0963 3870028.5 598
123.0917 9310.8 1
125.1072 128727.9 19
126.0911 21363.4 3
128.1068 720751.2 111
137.0596 71743.5 11
149.0596 207193.4 32
162.0549 162463.1 25
163.0388 4420709 684
164.0707 15464.2 2
180.0653 164229.2 25
242.1174 8890.8 1
244.1331 16867.1 2
246.112 11328.4 1
246.1481 7540.5 1
271.1438 28634.7 4
272.1279 45631.6 7
287.139 24647.5 3
289.1543 6454462 999
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