ACCESSION: MSBNK-NaToxAq-NA002905
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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-dc90306e9cbc48d1790f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.65
74.0602 C3H8NO+ 1 74.06 2.76
79.0542 C6H7+ 1 79.0542 0.13
81.0335 C5H5O+ 1 81.0335 -0.06
81.0696 C6H9+ 1 81.0699 -2.9
82.0652 C5H8N+ 1 82.0651 0.88
83.0491 C5H7O+ 1 83.0491 0.01
84.0808 C5H10N+ 1 84.0808 0.47
93.0698 C7H9+ 1 93.0699 -0.55
94.0653 C6H8N+ 1 94.0651 1.51
96.0444 C5H6NO+ 1 96.0444 0.2
96.0806 C6H10N+ 1 96.0808 -1.56
97.0521 C5H7NO+ 1 97.0522 -1
97.0648 C6H9O+ 1 97.0648 -0.32
98.0601 C5H8NO+ 1 98.06 0.39
103.0542 C8H7+ 1 103.0542 -0.3
107.0491 C7H7O+ 1 107.0491 -0.26
110.06 C6H8NO+ 1 110.06 -0.37
110.0964 C7H12N+ 1 110.0964 0.18
120.0808 C8H10N+ 1 120.0808 0.27
121.0648 C8H9O+ 1 121.0648 0.06
138.0913 C8H12NO+ 1 138.0913 -0.03
156.1019 C8H14NO2+ 1 156.1019 0.26
274.1443 C16H20NO3+ 1 274.1438 1.96
304.1545 C17H22NO4+ 1 304.1543 0.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
70.0652 1191.5 2
74.0602 2322.9 5
79.0542 16488.7 37
81.0335 3266.8 7
81.0696 1794.9 4
82.0652 4760 10
83.0491 3866 8
84.0808 3005.5 6
93.0698 3379.8 7
94.0653 2721.3 6
96.0444 2457.1 5
96.0806 1414.6 3
97.0521 1353.5 3
97.0648 1297.2 2
98.0601 37053.3 84
103.0542 23682.4 53
107.0491 2151.1 4
110.06 3233.7 7
110.0964 51888.1 118
120.0808 6219.7 14
121.0648 191004.8 435
138.0913 438577.1 999
156.1019 305222.6 695
274.1443 2163.4 4
304.1545 212548.5 484
//
