ACCESSION: MSBNK-LCSB-LU050705
RECORD_TITLE: PHA-00568487; LC-ESI-QFT; MS2; CE: 75; 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 5616
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5614
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 19550266.625
MS$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$SPLASH: splash10-03di-7900000000-a58d27a9e8f14ee03cf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.19
53.0022 C3HO+ 1 53.0022 0.3
53.0386 C4H5+ 1 53.0386 0.51
53.9975 C2NO+ 1 53.9974 1.07
54.0339 C3H4N+ 1 54.0338 0.77
55.0543 C4H7+ 1 55.0542 0.44
56.0495 C3H6N+ 1 56.0495 0.44
65.0386 C5H5+ 1 65.0386 -0.02
66.0464 C5H6+ 1 66.0464 0.5
67.0417 C4H5N+ 1 67.0417 0.02
67.0542 C5H7+ 1 67.0542 -0.02
68.0495 C4H6N+ 1 68.0495 -0.03
68.9971 C3HO2+ 1 68.9971 0.24
69.0334 C4H5O+ 1 69.0335 -0.65
69.0573 C4H7N+ 1 69.0573 -0.07
69.0699 C5H9+ 1 69.0699 0.23
70.0651 C4H8N+ 1 70.0651 -0.75
77.0385 C6H5+ 1 77.0386 -1.52
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 0.27
81.0573 C5H7N+ 1 81.0573 0.34
81.0699 C6H9+ 1 81.0699 0.4
82.0651 C5H8N+ 1 82.0651 0.1
83.0856 C6H11+ 1 83.0855 0.48
84.0808 C5H10N+ 1 84.0808 0.64
91.0543 C7H7+ 1 91.0542 0.6
93.0574 C6H7N+ 1 93.0573 0.83
93.0699 C7H9+ 1 93.0699 0.63
94.0652 C6H8N+ 1 94.0651 0.51
95.0127 C5H3O2+ 1 95.0128 -0.45
95.0492 C6H7O+ 1 95.0491 0.67
95.073 C6H9N+ 1 95.073 0.28
96.0808 C6H10N+ 1 96.0808 -0.01
98.0965 C6H12N+ 1 98.0964 0.66
105.0447 C6H5N2+ 1 105.0447 -0.1
107.0128 C6H3O2+ 1 107.0128 0.22
108.0808 C7H10N+ 1 108.0808 0.27
109.0648 C7H9O+ 1 109.0648 0.35
110.0965 C7H12N+ 1 110.0964 0.33
111.0441 C6H7O2+ 1 111.0441 0.7
113.0234 C5H5O3+ 1 113.0233 0.7
118.0288 C7H4NO+ 1 118.0287 0.25
125.0234 C6H5O3+ 1 125.0233 0.76
128.107 C7H14NO+ 1 128.107 -0.19
135.044 C8H7O2+ 1 135.0441 -0.23
136.0394 C7H6NO2+ 1 136.0393 1.05
137.0597 C8H9O2+ 1 137.0597 0.04
139.0391 C7H7O3+ 1 139.039 1.02
149.0598 C9H9O2+ 1 149.0597 0.55
153.0547 C8H9O3+ 1 153.0546 0.27
162.0551 C9H8NO2+ 1 162.055 0.96
163.0392 C9H7O3+ 1 163.039 1.28
163.0491 C8H7N2O2+ 1 163.0502 -6.5
164.0473 C9H8O3+ 2 164.0468 2.78
164.0706 C9H10NO2+ 1 164.0706 0.14
180.0654 C9H10NO3+ 1 180.0655 -0.76
233.1289 C13H17N2O2+ 1 233.1285 1.7
289.1548 C16H21N2O3+ 1 289.1547 0.35
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
51.023 6131.9 1
53.0022 29896.1 5
53.0386 97905.3 19
53.9975 5916.7 1
54.0339 100444.5 19
55.0543 504905.5 99
56.0495 460121.4 90
65.0386 73593.8 14
66.0464 10145.7 1
67.0417 54687.1 10
67.0542 145601.5 28
68.0495 525740 103
68.9971 16772.4 3
69.0334 18850.7 3
69.0573 182118.6 35
69.0699 60447.3 11
70.0651 13588.3 2
77.0385 16003.6 3
79.0542 892216.4 175
80.0495 147173.3 28
81.0573 103647.7 20
81.0699 1254926.1 246
82.0651 1863154.8 366
83.0856 14991.2 2
84.0808 35335.4 6
91.0543 178085.3 35
93.0574 17896.4 3
93.0699 212821.4 41
94.0652 91117 17
95.0127 16245.4 3
95.0492 114499.5 22
95.073 238268 46
96.0808 87625.9 17
98.0965 8115.4 1
105.0447 42809.7 8
107.0128 629988 123
108.0808 211824 41
109.0648 11247.6 2
110.0965 1467362.8 288
111.0441 16486.7 3
113.0234 6545.2 1
118.0288 7741.6 1
125.0234 25843.1 5
128.107 133043.5 26
135.044 35562.8 6
136.0394 12566 2
137.0597 235325 46
139.0391 7080.8 1
149.0598 77570.1 15
153.0547 303262.1 59
162.0551 295830.2 58
163.0392 5077826.5 999
163.0491 906040.9 178
164.0473 9670.1 1
164.0706 6311.5 1
180.0654 29407.4 5
233.1289 12637.5 2
289.1548 50540.4 9
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