ACCESSION: MSBNK-NaToxAq-NA002906
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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 45% (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$CHROMATOGRAPHY: RETENTION_TIME 1.124 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 304.1542
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: splash10-052r-0901000000-4eb179dfc8b8ad802c14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -2.07
74.0598 C3H8NO+ 1 74.06 -3.01
79.0543 C6H7+ 1 79.0542 0.51
81.0335 C5H5O+ 1 81.0335 -0.16
81.0697 C6H9+ 1 81.0699 -1.86
82.0652 C5H8N+ 1 82.0651 0.88
83.0492 C5H7O+ 1 83.0491 1.02
84.0808 C5H10N+ 1 84.0808 0.38
91.0542 C7H7+ 1 91.0542 -0.19
93.0699 C7H9+ 1 93.0699 0.76
94.0653 C6H8N+ 1 94.0651 1.51
96.0444 C5H6NO+ 1 96.0444 0.28
96.0808 C6H10N+ 1 96.0808 0.26
97.0523 C5H7NO+ 1 97.0522 1.12
98.0601 C5H8NO+ 1 98.06 0.39
103.0542 C8H7+ 1 103.0542 0.14
107.0493 C7H7O+ 1 107.0491 1.45
108.0804 C7H10N+ 1 108.0808 -3.35
110.0601 C6H8NO+ 1 110.06 0.4
110.0964 C7H12N+ 1 110.0964 0.18
120.0808 C8H10N+ 1 120.0808 0.33
121.0648 C8H9O+ 1 121.0648 0.25
138.0914 C8H12NO+ 1 138.0913 0.08
156.102 C8H14NO2+ 1 156.1019 0.36
159.1046 C11H13N+ 1 159.1043 2.42
274.1439 C16H20NO3+ 1 274.1438 0.4
304.1546 C17H22NO4+ 1 304.1543 0.73
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
70.065 1420.3 3
74.0598 2666.1 6
79.0543 18757.2 44
81.0335 2616.9 6
81.0697 1951.6 4
82.0652 7437.4 17
83.0492 5029.9 12
84.0808 5897.7 14
91.0542 2272.1 5
93.0699 4878.1 11
94.0653 4623.1 11
96.0444 2289 5
96.0808 2246.6 5
97.0523 2325.7 5
98.0601 38245.7 91
103.0542 35599.8 85
107.0493 2590.6 6
108.0804 1779.5 4
110.0601 4429.9 10
110.0964 53201.2 127
120.0808 5393.3 12
121.0648 192169.2 458
138.0914 418368.3 999
156.102 222558.9 531
159.1046 1262.4 3
274.1439 1474.1 3
304.1546 116321.5 277
//
