ACCESSION: MSBNK-LCSB-LU114906
RECORD_TITLE: Scopolamine; 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 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 5225
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5222
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 21606336.5
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-9700000000-c8cd45778f123d5c84dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.79
53.0022 C3HO+ 1 53.0022 0.33
53.0386 C4H5+ 1 53.0386 0.53
54.0339 C3H4N+ 1 54.0338 1.35
55.0179 C3H3O+ 1 55.0178 0.54
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.44
57.0335 C3H5O+ 1 57.0335 -0.59
57.0573 C3H7N+ 1 57.0573 -0.82
58.0288 C2H4NO+ 1 58.0287 0.21
58.0651 C3H8N+ 1 58.0651 -0.06
59.0366 C2H5NO+ 1 59.0366 0.88
60.0443 C2H6NO+ 1 60.0444 -1.33
65.0385 C5H5+ 1 65.0386 -0.9
66.0462 C5H6+ 1 66.0464 -2.81
67.0416 C4H5N+ 1 67.0417 -0.62
67.0542 C5H7+ 1 67.0542 -0.44
68.0494 C4H6N+ 1 68.0495 -0.56
69.0335 C4H5O+ 1 69.0335 -0.3
69.0572 C4H7N+ 1 69.0573 -1.93
69.0699 C5H9+ 1 69.0699 0.02
70.0651 C4H8N+ 1 70.0651 -0.52
72.0443 C3H6NO+ 1 72.0444 -0.57
73.0283 C3H5O2+ 1 73.0284 -1.71
73.0521 C3H7NO+ 1 73.0522 -1.37
74.0599 C3H8NO+ 1 74.06 -1.74
77.0385 C6H5+ 1 77.0386 -1.09
79.0542 C6H7+ 1 79.0542 -0.25
80.0494 C5H6N+ 1 80.0495 -0.53
81.0335 C5H5O+ 1 81.0335 0.08
81.0573 C5H7N+ 1 81.0573 -0.09
81.0699 C6H9+ 1 81.0699 -0.03
82.0651 C5H8N+ 1 82.0651 -0.03
83.0491 C5H7O+ 1 83.0491 -0.18
84.0444 C4H6NO+ 1 84.0444 0.01
84.0808 C5H10N+ 1 84.0808 -0.1
86.0599 C4H8NO+ 1 86.06 -1.53
91.0542 C7H7+ 1 91.0542 0.18
93.0573 C6H7N+ 1 93.0573 0.49
93.0699 C7H9+ 1 93.0699 0.37
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.19
95.0729 C6H9N+ 1 95.073 -0.11
96.0444 C5H6NO+ 1 96.0444 0.01
96.0808 C6H10N+ 1 96.0808 0
97.0522 C5H7NO+ 1 97.0522 0.28
98.0601 C5H8NO+ 1 98.06 0.15
102.0464 C8H6+ 1 102.0464 0.44
103.0542 C8H7+ 1 103.0542 -0.12
106.0651 C7H8N+ 1 106.0651 -0.47
107.0491 C7H7O+ 1 107.0491 -0.23
107.0729 C7H9N+ 1 107.073 -0.71
108.0808 C7H10N+ 1 108.0808 -0.17
109.0648 C7H9O+ 1 109.0648 -0.01
109.0887 C7H11N+ 1 109.0886 0.71
110.0601 C6H8NO+ 1 110.06 0.13
110.0964 C7H12N+ 1 110.0964 -0.02
118.0412 C8H6O+ 1 118.0413 -0.99
118.0652 C8H8N+ 1 118.0651 0.26
120.0807 C8H10N+ 1 120.0808 -0.32
121.0648 C8H9O+ 1 121.0648 -0.17
122.0599 C7H8NO+ 1 122.06 -1.44
123.0678 C7H9NO+ 1 123.0679 -0.16
136.0757 C8H10NO+ 1 136.0757 0.11
138.0913 C8H12NO+ 1 138.0913 0.04
154.0862 C8H12NO2+ 1 154.0863 -0.28
156.1019 C8H14NO2+ 1 156.1019 0.25
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
51.0229 7107.1 1
53.0022 19877.3 3
53.0386 346662.2 69
54.0339 10265.6 2
55.0179 62077.5 12
55.0542 78746.5 15
56.0495 58135.9 11
57.0335 47174.1 9
57.0573 13879.5 2
58.0288 36276.8 7
58.0651 29796.4 5
59.0366 24869.8 4
60.0443 8373.6 1
65.0385 68041.2 13
66.0462 5322.8 1
67.0416 100722.1 20
67.0542 312799.8 62
68.0494 256270.9 51
69.0335 32987.7 6
69.0572 12988.4 2
69.0699 25238.7 5
70.0651 600512.4 120
72.0443 93852.6 18
73.0283 14070 2
73.0521 13003.2 2
74.0599 25601.3 5
77.0385 117664.9 23
79.0542 961969.6 193
80.0494 128186.6 25
81.0335 452719 90
81.0573 121241.7 24
81.0699 185618.2 37
82.0651 494124.9 99
83.0491 156300.3 31
84.0444 44830 9
84.0808 61383 12
86.0599 19207.9 3
91.0542 402639.8 80
93.0573 48294.6 9
93.0699 125629.2 25
94.0652 481163.7 96
95.0492 996834.6 200
95.0729 206863.9 41
96.0444 209764.9 42
96.0808 170636.1 34
97.0522 1004552.9 201
98.0601 363165.7 72
102.0464 88498.2 17
103.0542 4974663.5 999
106.0651 8306.4 1
107.0491 60067 12
107.0729 15749.7 3
108.0808 206541.4 41
109.0648 6802.1 1
109.0887 37675.7 7
110.0601 188326.7 37
110.0964 526229.4 105
118.0412 7243.3 1
118.0652 5982.3 1
120.0807 74320 14
121.0648 121876.9 24
122.0599 11872 2
123.0678 28008.9 5
136.0757 9826 1
138.0913 691614.6 138
154.0862 12088.4 2
156.1019 159201.9 31
//
