ACCESSION: MSBNK-LCSB-LU050706
RECORD_TITLE: PHA-00568487; LC-ESI-QFT; MS2; CE: 90; 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 5582
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5580
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 19000981.71875
MS$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$SPLASH: splash10-08gi-9800000000-3bfd96e43d2ba9bf4aaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.84
53.0022 C3HO+ 1 53.0022 -0.06
53.0386 C4H5+ 1 53.0386 0.07
53.9974 C2NO+ 1 53.9974 -1.41
54.0338 C3H4N+ 1 54.0338 -0.15
55.0542 C4H7+ 1 55.0542 0.03
56.0495 C3H6N+ 1 56.0495 -0.04
63.0229 C5H3+ 1 63.0229 0.3
65.0385 C5H5+ 1 65.0386 -0.61
66.0463 C5H6+ 1 66.0464 -1.35
67.0416 C4H5N+ 1 67.0417 -0.66
67.0542 C5H7+ 1 67.0542 -0.82
68.0494 C4H6N+ 1 68.0495 -0.81
68.9971 C3HO2+ 1 68.9971 -0.64
69.0334 C4H5O+ 1 69.0335 -0.76
69.0573 C4H7N+ 1 69.0573 -0.62
69.0698 C5H9+ 1 69.0699 -0.77
70.065 C4H8N+ 1 70.0651 -1.84
77.0385 C6H5+ 1 77.0386 -0.53
79.0178 C5H3O+ 1 79.0178 0.09
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.5
81.0574 C5H7N+ 1 81.0573 0.81
81.0699 C6H9+ 1 81.0699 -0.26
82.0651 C5H8N+ 1 82.0651 -0.45
83.0491 C5H7O+ 1 83.0491 -1.07
83.0855 C6H11+ 1 83.0855 0.11
84.0808 C5H10N+ 1 84.0808 -0.18
91.0542 C7H7+ 1 91.0542 -0.07
93.0573 C6H7N+ 1 93.0573 0.09
93.0699 C7H9+ 1 93.0699 -0.11
94.0651 C6H8N+ 1 94.0651 -0.3
95.0127 C5H3O2+ 1 95.0128 -0.21
95.0491 C6H7O+ 1 95.0491 -0.22
95.0729 C6H9N+ 1 95.073 -0.36
96.0807 C6H10N+ 1 96.0808 -0.49
105.0447 C6H5N2+ 1 105.0447 -0.1
106.0287 C6H4NO+ 1 106.0287 -0.51
107.0127 C6H3O2+ 1 107.0128 -0.27
108.0807 C7H10N+ 1 108.0808 -0.58
109.0649 C7H9O+ 1 109.0648 0.84
110.0964 C7H12N+ 1 110.0964 -0.15
111.044 C6H7O2+ 1 111.0441 -0.33
113.023 C5H5O3+ 1 113.0233 -2.41
118.0286 C7H4NO+ 1 118.0287 -1.43
125.0233 C6H5O3+ 1 125.0233 -0.03
128.1069 C7H14NO+ 1 128.107 -0.9
135.0438 C8H7O2+ 1 135.0441 -1.58
136.0392 C7H6NO2+ 1 136.0393 -0.41
137.0597 C8H9O2+ 1 137.0597 -0.18
139.0389 C7H7O3+ 1 139.039 -0.74
149.0598 C9H9O2+ 1 149.0597 0.55
153.0546 C8H9O3+ 1 153.0546 -0.42
162.0549 C9H8NO2+ 1 162.055 -0.08
163.0391 C9H7O3+ 1 163.039 1
163.0496 C8H7N2O2+ 1 163.0502 -3.41
164.0471 C9H8O3+ 2 164.0468 2.04
180.065 C9H10NO3+ 1 180.0655 -3.05
233.1285 C13H17N2O2+ 1 233.1285 0.13
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
51.0231 8878.4 3
53.0022 46933 20
53.0386 175098.5 75
53.9974 7297.8 3
54.0338 124667.7 53
55.0542 570274.2 246
56.0495 370261.9 160
63.0229 8348.1 3
65.0385 138342.7 59
66.0463 20656 8
67.0416 106217.2 45
67.0542 124423.8 53
68.0494 483386.5 209
68.9971 29643.1 12
69.0334 23566.8 10
69.0573 131592.9 56
69.0698 28860.2 12
70.065 11000.4 4
77.0385 40676.7 17
79.0178 86672.7 37
79.0542 1237512.9 535
80.0494 237673.3 102
81.0574 102672.8 44
81.0699 803111.8 347
82.0651 1390402.9 601
83.0491 5414 2
83.0855 9865.2 4
84.0808 24217.3 10
91.0542 173375.5 75
93.0573 36634.3 15
93.0699 115281.4 49
94.0651 160975.3 69
95.0127 17739.8 7
95.0491 218510.9 94
95.0729 233202.6 100
96.0807 41396.3 17
105.0447 78108.5 33
106.0287 25175.9 10
107.0127 1769959.4 766
108.0807 136723.2 59
109.0649 6555.8 2
110.0964 461745.5 199
111.044 29793.7 12
113.023 16249.3 7
118.0286 12154.1 5
125.0233 82245.2 35
128.1069 26521.1 11
135.0438 53742 23
136.0392 41421.7 17
137.0597 149312.9 64
139.0389 21783.8 9
149.0598 30273.8 13
153.0546 403310.6 174
162.0549 208781.2 90
163.0391 2307797 999
163.0496 1217366.6 526
164.0471 9705.6 4
180.065 4752.6 2
233.1285 5070.6 2
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