ACCESSION: MSBNK-NaToxAq-NA003282
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-0udr-3900000000-347834636e5e6a97123d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.4
68.0496 C4H6N+ 1 68.0495 1.68
70.0651 C4H8N+ 1 70.0651 0.11
72.0445 C3H6NO+ 1 72.0444 1.39
74.06 C3H8NO+ 1 74.06 -0.93
77.0386 C6H5+ 1 77.0386 0.77
79.0543 C6H7+ 1 79.0542 0.79
81.0336 C5H5O+ 1 81.0335 0.82
81.0573 C5H7N+ 1 81.0573 0.46
81.0699 C6H9+ 1 81.0699 0.61
82.0652 C5H8N+ 1 82.0651 0.97
83.0491 C5H7O+ 1 83.0491 -0.02
84.0808 C5H10N+ 1 84.0808 0.13
91.0544 C7H7+ 1 91.0542 1.54
93.0699 C7H9+ 1 93.0699 0.57
94.0652 C6H8N+ 1 94.0651 0.74
95.0493 C6H7O+ 1 95.0491 1.5
95.073 C6H9N+ 1 95.073 0.16
96.0444 C5H6NO+ 1 96.0444 -0.08
96.0809 C6H10N+ 1 96.0808 0.94
97.0523 C5H7NO+ 1 97.0522 0.64
97.0647 C6H9O+ 1 97.0648 -1.36
98.0601 C5H8NO+ 1 98.06 0.78
103.0543 C8H7+ 1 103.0542 0.28
107.049 C7H7O+ 1 107.0491 -0.99
108.0807 C7H10N+ 1 108.0808 -0.32
109.089 C7H11N+ 1 109.0886 3.4
110.0601 C6H8NO+ 1 110.06 0.2
110.0965 C7H12N+ 1 110.0964 0.46
120.0809 C8H10N+ 1 120.0808 1.22
121.0648 C8H9O+ 1 121.0648 0.44
138.0914 C8H12NO+ 1 138.0913 0.48
154.0863 C8H12NO2+ 1 154.0863 0.36
156.102 C8H14NO2+ 1 156.1019 0.83
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0542 3319.9 15
68.0496 2352.3 11
70.0651 13073.1 62
72.0445 2868.5 13
74.06 1435.3 6
77.0386 3449.7 16
79.0543 38785.5 184
81.0336 8711 41
81.0573 1874 8
81.0699 5514.2 26
82.0652 16631.6 79
83.0491 6450.6 30
84.0808 9023.5 42
91.0544 8124.6 38
93.0699 10947.1 52
94.0652 10887.2 51
95.0493 1329.6 6
95.073 4054 19
96.0444 7218.9 34
96.0809 10056.6 47
97.0523 25252 120
97.0647 1410.3 6
98.0601 32842.1 156
103.0543 209752.6 999
107.049 3556.8 16
108.0807 5920.5 28
109.089 3077.8 14
110.0601 13497.2 64
110.0965 58373 278
120.0809 8009.3 38
121.0648 71655.7 341
138.0914 182379.3 868
154.0863 1668.2 7
156.102 34390.2 163
//
