ACCESSION: MSBNK-LCSB-LU114905
RECORD_TITLE: Scopolamine; 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 1149
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5230
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5228
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Scopolamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21NO4
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
CH$LINK: CAS
51-34-3
CH$LINK: CHEBI
16794
CH$LINK: INCHIKEY
STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: CHEMSPIDER
10194106
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 9.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17457211.25
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: splash10-0udi-7900000000-703cbd0d7525665e1b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.05
53.0386 C4H5+ 1 53.0386 0.39
54.0338 C3H4N+ 1 54.0338 0.43
55.0178 C3H3O+ 1 55.0178 -0.23
55.0542 C4H7+ 1 55.0542 0.18
56.0495 C3H6N+ 1 56.0495 0.3
57.0335 C3H5O+ 1 57.0335 -0.52
57.0573 C3H7N+ 1 57.0573 0.72
58.0288 C2H4NO+ 1 58.0287 0.34
58.0651 C3H8N+ 1 58.0651 0
59.0366 C2H5NO+ 1 59.0366 0.49
60.0443 C2H6NO+ 1 60.0444 -1.01
65.0386 C5H5+ 1 65.0386 -0.2
67.0417 C4H5N+ 1 67.0417 0.06
67.0542 C5H7+ 1 67.0542 -0.55
68.0494 C4H6N+ 1 68.0495 -0.56
69.0335 C4H5O+ 1 69.0335 0.03
69.0573 C4H7N+ 1 69.0573 -0.71
69.0698 C5H9+ 1 69.0699 -0.42
70.0651 C4H8N+ 1 70.0651 -0.52
71.0491 C4H7O+ 1 71.0491 -1.01
72.0444 C3H6NO+ 1 72.0444 -0.25
73.0283 C3H5O2+ 1 73.0284 -1.08
73.0522 C3H7NO+ 1 73.0522 -0.74
74.06 C3H8NO+ 1 74.06 -0.71
74.0964 C4H12N+ 1 74.0964 0.21
77.0384 C6H5+ 1 77.0386 -1.88
79.0542 C6H7+ 1 79.0542 -0.25
80.0494 C5H6N+ 1 80.0495 -0.72
81.0335 C5H5O+ 1 81.0335 0.08
81.0573 C5H7N+ 1 81.0573 0.29
81.0699 C6H9+ 1 81.0699 0.06
82.0651 C5H8N+ 1 82.0651 -0.12
83.0491 C5H7O+ 1 83.0491 -0.37
84.0444 C4H6NO+ 1 84.0444 0.55
84.0808 C5H10N+ 1 84.0808 -0.1
86.06 C4H8NO+ 1 86.06 -0.02
91.0542 C7H7+ 1 91.0542 0.1
93.0574 C6H7N+ 1 93.0573 0.65
93.0699 C7H9+ 1 93.0699 0.37
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.19
95.073 C6H9N+ 1 95.073 0.05
96.0444 C5H6NO+ 1 96.0444 0.17
96.0807 C6H10N+ 1 96.0808 -0.4
97.0522 C5H7NO+ 1 97.0522 0.2
97.0646 C6H9O+ 1 97.0648 -2.11
98.06 C5H8NO+ 1 98.06 0.07
102.0464 C8H6+ 1 102.0464 -0.45
103.0542 C8H7+ 1 103.0542 -0.19
105.0573 C7H7N+ 1 105.0573 -0.01
106.0652 C7H8N+ 1 106.0651 0.25
107.0491 C7H7O+ 1 107.0491 0.05
107.073 C7H9N+ 1 107.073 0
108.0808 C7H10N+ 1 108.0808 -0.1
109.0648 C7H9O+ 1 109.0648 -0.01
109.0887 C7H11N+ 1 109.0886 0.5
110.0601 C6H8NO+ 1 110.06 0.27
110.0964 C7H12N+ 1 110.0964 -0.09
115.0628 C5H9NO2+ 1 115.0628 -0.01
118.0651 C8H8N+ 1 118.0651 -0.52
120.0808 C8H10N+ 1 120.0808 0
121.0648 C8H9O+ 1 121.0648 -0.11
122.0599 C7H8NO+ 1 122.06 -1.37
123.0677 C7H9NO+ 1 123.0679 -1.21
136.0757 C8H10NO+ 1 136.0757 0.33
138.0913 C8H12NO+ 1 138.0913 -0.07
154.0863 C8H12NO2+ 1 154.0863 0.11
156.1019 C8H14NO2+ 1 156.1019 0.25
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0022 11405.3 2
53.0386 146328.6 29
54.0338 7533.8 1
55.0178 28257.6 5
55.0542 57933.2 11
56.0495 55995.1 11
57.0335 46552.7 9
57.0573 9601.9 1
58.0288 33410.3 6
58.0651 18440.4 3
59.0366 23126.2 4
60.0443 16659.2 3
65.0386 29183.7 5
67.0417 57649.8 11
67.0542 274271.8 55
68.0494 151421.8 30
69.0335 18592.5 3
69.0573 6497.7 1
69.0698 19811.1 4
70.0651 553282.9 111
71.0491 6589.1 1
72.0444 106377.5 21
73.0283 28050.1 5
73.0522 11370.6 2
74.06 37694.8 7
74.0964 6249.9 1
77.0384 55375.6 11
79.0542 1080169.2 218
80.0494 71929.9 14
81.0335 383958.8 77
81.0573 83383.2 16
81.0699 221052.5 44
82.0651 523438.9 105
83.0491 202392.6 40
84.0444 30731.3 6
84.0808 137534.6 27
86.06 15778.8 3
91.0542 312606.6 63
93.0574 25909.4 5
93.0699 205278.9 41
94.0652 406821.6 82
95.0492 397479.5 80
95.073 195853.7 39
96.0444 218615.2 44
96.0807 227162.7 45
97.0522 843783.4 170
97.0646 47211.3 9
98.06 645058.2 130
102.0464 42213.6 8
103.0542 4946591 999
105.0573 8414.2 1
106.0652 5232 1
107.0491 81211.5 16
107.073 15950.6 3
108.0808 203610.2 41
109.0648 8705 1
109.0887 58528.9 11
110.0601 297916.1 60
110.0964 952174.4 192
115.0628 12685.1 2
118.0651 6075.5 1
120.0808 123212.3 24
121.0648 507949.6 102
122.0599 8357.3 1
123.0677 40528.8 8
136.0757 6554.3 1
138.0913 1818745.4 367
154.0863 16438.7 3
156.1019 340526.7 68
//
