ACCESSION: MSBNK-NaToxAq-NA003279
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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: splash10-000i-2900000000-58e30d43603a51d2a171
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -1.08
70.0651 C4H8N+ 1 70.0651 -0.43
72.0444 C3H6NO+ 1 72.0444 -0.3
74.0599 C3H8NO+ 1 74.06 -1.65
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 -0.03
81.0699 C6H9+ 1 81.0699 -0.05
82.0651 C5H8N+ 1 82.0651 -0.14
83.0491 C5H7O+ 1 83.0491 -0.02
84.0807 C5H10N+ 1 84.0808 -0.32
91.0542 C7H7+ 1 91.0542 -0.3
93.0699 C7H9+ 1 93.0699 0.33
94.0651 C6H8N+ 1 94.0651 -0.08
95.0727 C6H9N+ 1 95.073 -2.17
96.0443 C5H6NO+ 1 96.0444 -0.72
96.0808 C6H10N+ 1 96.0808 -0.17
97.0522 C5H7NO+ 1 97.0522 0.24
97.0648 C6H9O+ 1 97.0648 -0.02
98.06 C5H8NO+ 1 98.06 0.08
103.0542 C8H7+ 1 103.0542 -0.39
107.0491 C7H7O+ 1 107.0491 -0.84
108.0807 C7H10N+ 1 108.0808 -0.81
109.0888 C7H11N+ 1 109.0886 2.28
110.06 C6H8NO+ 1 110.06 -0.36
110.0964 C7H12N+ 1 110.0964 -0.37
115.0627 C5H9NO2+ 1 115.0628 -0.95
120.0808 C8H10N+ 1 120.0808 -0.06
121.0648 C8H9O+ 1 121.0648 -0.12
123.0677 C7H9NO+ 1 123.0679 -1.7
138.0913 C8H12NO+ 1 138.0913 -0.29
154.0861 C8H12NO2+ 1 154.0863 -0.93
156.1019 C8H14NO2+ 1 156.1019 0.05
304.1543 C17H22NO4+ 1 304.1543 -0.13
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0542 3632 8
70.0651 8980.5 21
72.0444 2273.7 5
74.0599 2663.5 6
79.0542 42329.7 101
81.0335 7170.2 17
81.0699 7661.1 18
82.0651 14725.1 35
83.0491 8469.5 20
84.0807 15653.8 37
91.0542 7400.8 17
93.0699 14319.6 34
94.0651 12261.2 29
95.0727 1777.1 4
96.0443 8217.5 19
96.0808 11416.9 27
97.0522 15670.9 37
97.0648 2661.9 6
98.06 54533.9 131
103.0542 156006.1 375
107.0491 3900.6 9
108.0807 4480.7 10
109.0888 1380.4 3
110.06 15971.4 38
110.0964 85327.4 205
115.0627 1876.8 4
120.0808 11310.6 27
121.0648 203726.7 490
123.0677 1478.9 3
138.0913 414600.9 999
154.0861 1305 3
156.1019 113519.7 273
304.1543 13477.7 32
//
