ACCESSION: MSBNK-LCSB-LU050704
RECORD_TITLE: PHA-00568487; LC-ESI-QFT; MS2; CE: 60; 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 5617
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5616
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 20715264.875
MS$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$SPLASH: splash10-03di-4900000000-ea47182f766f089bf881
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.36
54.0338 C3H4N+ 1 54.0338 0.35
55.0542 C4H7+ 1 55.0542 0.03
56.0495 C3H6N+ 1 56.0495 0.23
65.0385 C5H5+ 1 65.0386 -0.72
67.0416 C4H5N+ 1 67.0417 -0.89
67.0542 C5H7+ 1 67.0542 -0.36
68.0494 C4H6N+ 1 68.0495 -0.59
69.0573 C4H7N+ 1 69.0573 -0.4
69.0698 C5H9+ 1 69.0699 -0.99
70.0651 C4H8N+ 1 70.0651 -1.08
77.0386 C6H5+ 1 77.0386 0.36
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.4
81.0699 C6H9+ 1 81.0699 0.02
82.0651 C5H8N+ 1 82.0651 -0.27
83.0856 C6H11+ 1 83.0855 0.3
84.0808 C5H10N+ 1 84.0808 0.19
91.0542 C7H7+ 1 91.0542 -0.15
93.0699 C7H9+ 1 93.0699 0.14
94.0651 C6H8N+ 1 94.0651 -0.3
95.0492 C6H7O+ 1 95.0491 0.51
95.073 C6H9N+ 1 95.073 0.04
96.0808 C6H10N+ 1 96.0808 -0.25
98.0963 C6H12N+ 1 98.0964 -0.89
105.0447 C6H5N2+ 1 105.0447 -0.03
107.0127 C6H3O2+ 1 107.0128 -0.35
108.0808 C7H10N+ 1 108.0808 -0.16
109.0648 C7H9O+ 1 109.0648 -0.35
110.0964 C7H12N+ 1 110.0964 -0.15
125.1073 C7H13N2+ 1 125.1073 -0.07
126.0911 C7H12NO+ 1 126.0913 -1.57
128.107 C7H14NO+ 1 128.107 -0.31
135.0441 C8H7O2+ 1 135.0441 0.11
137.0597 C8H9O2+ 1 137.0597 0.04
149.0597 C9H9O2+ 1 149.0597 0.14
153.0546 C8H9O3+ 1 153.0546 -0.32
162.0551 C9H8NO2+ 1 162.055 0.77
163.039 C9H7O3+ 1 163.039 -0.12
164.0704 C9H10NO2+ 1 164.0706 -1.53
180.0655 C9H10NO3+ 1 180.0655 -0.25
233.128 C13H17N2O2+ 1 233.1285 -1.76
244.1333 C15H18NO2+ 1 244.1332 0.43
271.1442 C16H19N2O2+ 1 271.1441 0.35
272.1266 C16H18NO3+ 1 272.1281 -5.49
287.1388 C16H19N2O3+ 1 287.139 -0.64
289.1547 C16H21N2O3+ 1 289.1547 0.03
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0386 42148.1 6
54.0338 45806.6 6
55.0542 291854.8 43
56.0495 516242.6 76
65.0385 24961.4 3
67.0416 24445.2 3
67.0542 122565.3 18
68.0494 443299 65
69.0573 173319.9 25
69.0698 77356.2 11
70.0651 14407.2 2
77.0386 9885.8 1
79.0542 364459.4 54
80.0494 79157.5 11
81.0699 1214595.6 180
82.0651 1675166.6 248
83.0856 21161.2 3
84.0808 35129.9 5
91.0542 119161.6 17
93.0699 223842.6 33
94.0651 37488.4 5
95.0492 34106.1 5
95.073 130075.8 19
96.0808 153696.4 22
98.0963 16980.9 2
105.0447 20569.6 3
107.0127 86844.7 12
108.0808 242887.9 36
109.0648 9677.9 1
110.0964 3668381.8 544
125.1073 48846.6 7
126.0911 9621 1
128.107 486047.4 72
135.0441 11420.3 1
137.0597 232687.9 34
149.0597 159335.6 23
153.0546 82064.8 12
162.0551 332751.9 49
163.039 6734037 999
164.0704 10233.6 1
180.0655 120186.1 17
233.128 12304.9 1
244.1333 19660.2 2
271.1442 7924.3 1
272.1266 16816 2
287.1388 13692.1 2
289.1547 880382.2 130
//
