ACCESSION: MSBNK-NaToxAq-NA003652
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2318
CH$NAME: (-)-Scopolamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21NO4
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1[C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4
CH$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
CH$LINK: COMPTOX
DTXSID6023573
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 100% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.117 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0udi-5900000000-653c9d9dc11c1c842ff9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.47
68.0495 C4H6N+ 1 68.0495 0.14
70.0651 C4H8N+ 1 70.0651 -0.63
72.0444 C3H6NO+ 1 72.0444 0.01
77.0386 C6H5+ 1 77.0386 0.31
79.0542 C6H7+ 1 79.0542 -0.06
80.0497 C5H6N+ 1 80.0495 2.41
81.0335 C5H5O+ 1 81.0335 0.43
81.0573 C5H7N+ 1 81.0573 -0.49
81.0699 C6H9+ 1 81.0699 -0.15
82.0651 C5H8N+ 1 82.0651 0.11
83.049 C5H7O+ 1 83.0491 -1.54
84.0806 C5H10N+ 1 84.0808 -1.83
86.06 C4H8NO+ 1 86.06 -0.49
91.0543 C7H7+ 1 91.0542 0.47
93.0698 C7H9+ 1 93.0699 -0.57
94.0651 C6H8N+ 1 94.0651 -0.78
95.0493 C6H7O+ 1 95.0491 1.37
95.073 C6H9N+ 1 95.073 0.42
96.0444 C5H6NO+ 1 96.0444 -0.36
96.0807 C6H10N+ 1 96.0808 -0.69
97.0522 C5H7NO+ 1 97.0522 0.28
98.0601 C5H8NO+ 1 98.06 0.14
103.0542 C8H7+ 1 103.0542 -0.25
107.0492 C7H7O+ 1 107.0491 1
108.0807 C7H10N+ 1 108.0808 -0.53
109.0883 C7H11N+ 1 109.0886 -2.34
110.0599 C6H8NO+ 1 110.06 -1.33
110.0964 C7H12N+ 1 110.0964 -0.16
120.0808 C8H10N+ 1 120.0808 -0.01
121.0648 C8H9O+ 1 121.0648 -0.08
123.0677 C7H9NO+ 1 123.0679 -1.09
138.0913 C8H12NO+ 1 138.0913 0.06
156.1019 C8H14NO2+ 1 156.1019 0.27
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0542 3883.2 18
68.0495 3991.2 18
70.0651 14301.2 67
72.0444 2446.8 11
77.0386 16432.5 77
79.0542 23538.9 110
80.0497 2779.7 13
81.0335 8799.8 41
81.0573 1813 8
81.0699 4467.3 21
82.0651 11173.3 52
83.049 4324.5 20
84.0806 3498.8 16
86.06 1211.5 5
91.0543 12486.4 58
93.0698 4882.6 22
94.0651 10340.1 48
95.0493 2733.3 12
95.073 5164.8 24
96.0444 4910.1 23
96.0807 6550.5 30
97.0522 33096.4 155
98.0601 11489.1 54
103.0542 212188.4 999
107.0492 2771.3 13
108.0807 7804.9 36
109.0883 1678.9 7
110.0599 6501.7 30
110.0964 22205.9 104
120.0808 4009.2 18
121.0648 6801.5 32
123.0677 1722.6 8
138.0913 32245.4 151
156.1019 10178.8 47
//
