ACCESSION: MSBNK-NaToxAq-NA002908
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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-1900000000-6701cf50c534ceb6a836
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.31
74.0601 C3H8NO+ 1 74.06 1.42
79.0542 C6H7+ 1 79.0542 0.22
81.0335 C5H5O+ 1 81.0335 -0.06
81.07 C6H9+ 1 81.0699 1.24
82.0652 C5H8N+ 1 82.0651 1.07
83.0492 C5H7O+ 1 83.0491 1.21
84.0808 C5H10N+ 1 84.0808 0.2
91.0542 C7H7+ 1 91.0542 -0.02
93.0699 C7H9+ 1 93.0699 0.76
94.0652 C6H8N+ 1 94.0651 0.78
96.0446 C5H6NO+ 1 96.0444 1.94
96.0807 C6H10N+ 1 96.0808 -0.53
97.0522 C5H7NO+ 1 97.0522 0.26
98.0601 C5H8NO+ 1 98.06 0.47
103.0542 C8H7+ 1 103.0542 0.14
107.0493 C7H7O+ 1 107.0491 1.73
108.0809 C7H10N+ 1 108.0808 0.96
110.0601 C6H8NO+ 1 110.06 0.6
110.0965 C7H12N+ 1 110.0964 0.39
120.0808 C8H10N+ 1 120.0808 0.39
121.0648 C8H9O+ 1 121.0648 0.19
138.0914 C8H12NO+ 1 138.0913 0.19
156.102 C8H14NO2+ 1 156.1019 0.46
304.1545 C17H22NO4+ 1 304.1543 0.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
70.065 3908.5 11
74.0601 1584.7 4
79.0542 23232 70
81.0335 5154.8 15
81.07 3359.1 10
82.0652 10004.1 30
83.0492 5235.4 15
84.0808 8642 26
91.0542 2782 8
93.0699 6695.1 20
94.0652 6667.8 20
96.0446 4047.1 12
96.0807 8215.5 25
97.0522 5821.7 17
98.0601 37328.9 113
103.0542 71699.1 218
107.0493 2611.9 7
108.0809 1862.9 5
110.0601 7957.5 24
110.0965 51313.8 156
120.0808 8489.6 25
121.0648 161130 492
138.0914 327148.7 999
156.102 106900 326
304.1545 24198.2 73
//
