ACCESSION: MSBNK-NaToxAq-NA003280
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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$CHROMATOGRAPHY: RETENTION_TIME 1.115 min
AC$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: splash10-0f79-2900000000-960af42bb870146d0209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.29
68.0495 C4H6N+ 1 68.0495 -0.12
70.0651 C4H8N+ 1 70.0651 -0.1
72.0444 C3H6NO+ 1 72.0444 -0.09
74.0602 C3H8NO+ 1 74.06 2.27
77.0387 C6H5+ 1 77.0386 1.36
79.0543 C6H7+ 1 79.0542 0.89
81.0336 C5H5O+ 1 81.0335 0.82
81.0699 C6H9+ 1 81.0699 0.42
82.0652 C5H8N+ 1 82.0651 1.25
83.0492 C5H7O+ 1 83.0491 1.17
84.0809 C5H10N+ 1 84.0808 1.13
91.0543 C7H7+ 1 91.0542 1.12
93.07 C7H9+ 1 93.0699 0.98
94.0651 C6H8N+ 1 94.0651 0.17
95.073 C6H9N+ 1 95.073 0.24
96.0444 C5H6NO+ 1 96.0444 0.4
96.0809 C6H10N+ 1 96.0808 0.86
97.0523 C5H7NO+ 1 97.0522 1.11
97.065 C6H9O+ 1 97.0648 1.86
98.0602 C5H8NO+ 1 98.06 1.17
103.0543 C8H7+ 1 103.0542 0.65
107.0492 C7H7O+ 1 107.0491 0.44
108.0808 C7H10N+ 1 108.0808 0.6
109.0883 C7H11N+ 1 109.0886 -2.9
110.0601 C6H8NO+ 1 110.06 0.75
110.0965 C7H12N+ 1 110.0964 0.95
120.0809 C8H10N+ 1 120.0808 1.15
121.0649 C8H9O+ 1 121.0648 0.88
123.0676 C7H9NO+ 1 123.0679 -2.25
138.0914 C8H12NO+ 1 138.0913 0.7
156.1021 C8H14NO2+ 1 156.1019 1.22
304.1548 C17H22NO4+ 1 304.1543 1.47
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0542 3285.9 9
68.0495 1588.5 4
70.0651 11637.1 35
72.0444 1786.4 5
74.0602 2236.1 6
77.0387 1601.8 4
79.0543 42680.5 128
81.0336 8535.9 25
81.0699 7552.4 22
82.0652 16938.6 51
83.0492 7371.3 22
84.0809 14052.2 42
91.0543 8390.9 25
93.07 12203.3 36
94.0651 11282.6 34
95.073 3079.6 9
96.0444 8101.2 24
96.0809 13198.4 39
97.0523 18365.5 55
97.065 2746.6 8
98.0602 47036.4 142
103.0543 182792.1 551
107.0492 4683.9 14
108.0808 6181.4 18
109.0883 2137.4 6
110.0601 15429.9 46
110.0965 81518.6 246
120.0809 11544 34
121.0649 156854.4 473
123.0676 1424.9 4
138.0914 330886.1 999
156.1021 79859.1 241
304.1548 5285 15
//
