ACCESSION: MSBNK-NaToxAq-NA002907
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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: splash10-000i-1900000000-3560830d7409f4022b90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.85
74.0599 C3H8NO+ 1 74.06 -1.36
79.0543 C6H7+ 1 79.0542 0.32
81.0336 C5H5O+ 1 81.0335 0.97
81.0699 C6H9+ 1 81.0699 0.02
82.0652 C5H8N+ 1 82.0651 0.7
83.0491 C5H7O+ 1 83.0491 0.01
84.0809 C5H10N+ 1 84.0808 1.11
91.0543 C7H7+ 1 91.0542 1.15
93.0699 C7H9+ 1 93.0699 0.11
94.0651 C6H8N+ 1 94.0651 -0.28
96.0445 C5H6NO+ 1 96.0444 0.91
96.0807 C6H10N+ 1 96.0808 -0.93
97.0523 C5H7NO+ 1 97.0522 1.2
97.065 C6H9O+ 1 97.0648 2.04
98.0601 C5H8NO+ 1 98.06 0.55
103.0543 C8H7+ 1 103.0542 0.29
107.0493 C7H7O+ 1 107.0491 1.23
108.0809 C7H10N+ 1 108.0808 0.96
110.0601 C6H8NO+ 1 110.06 0.6
110.0965 C7H12N+ 1 110.0964 0.46
120.0808 C8H10N+ 1 120.0808 -0.05
121.0648 C8H9O+ 1 121.0648 0.31
138.0914 C8H12NO+ 1 138.0913 0.3
156.102 C8H14NO2+ 1 156.1019 0.56
159.1047 C11H13N+ 1 159.1043 2.8
304.1546 C17H22NO4+ 1 304.1543 0.83
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
70.065 2982.5 7
74.0599 2615 6
79.0543 21292.8 54
81.0336 4029 10
81.0699 2443.7 6
82.0652 8417.4 21
83.0491 5021.1 12
84.0809 9177.3 23
91.0543 2675.5 6
93.0699 5371.8 13
94.0651 6151.2 15
96.0445 3946.6 10
96.0807 4838.9 12
97.0523 5620.6 14
97.065 1950.4 5
98.0601 41159.4 105
103.0543 55599 142
107.0493 2468.8 6
108.0809 2312.9 5
110.0601 5844.8 15
110.0965 55151 141
120.0808 7080 18
121.0648 190202.6 488
138.0914 388894.5 999
156.102 159897.7 410
159.1047 1096 2
304.1546 51412.8 132
//
