ACCESSION: MSBNK-NaToxAq-NA003651
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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$CHROMATOGRAPHY: RETENTION_TIME 1.117 min
AC$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: splash10-0udi-5900000000-54cf58a1186b30037b45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.01
68.0494 C4H6N+ 1 68.0495 -0.64
70.0651 C4H8N+ 1 70.0651 -0.42
72.0444 C3H6NO+ 1 72.0444 0.01
77.0386 C6H5+ 1 77.0386 0.41
79.0542 C6H7+ 1 79.0542 0.23
80.0495 C5H6N+ 1 80.0495 -0.16
81.0335 C5H5O+ 1 81.0335 -0.04
81.0574 C5H7N+ 1 81.0573 0.83
81.0698 C6H9+ 1 81.0699 -1.09
82.0652 C5H8N+ 1 82.0651 0.57
83.0491 C5H7O+ 1 83.0491 -0.89
84.0441 C4H6NO+ 1 84.0444 -3.17
84.0808 C5H10N+ 1 84.0808 0.17
86.0603 C4H8NO+ 1 86.06 3.5
91.0542 C7H7+ 1 91.0542 -0.04
93.07 C7H9+ 1 93.0699 1.23
94.0651 C6H8N+ 1 94.0651 0.19
95.0492 C6H7O+ 1 95.0491 1.13
95.0729 C6H9N+ 1 95.073 -0.54
96.0445 C5H6NO+ 1 96.0444 0.91
96.0809 C6H10N+ 1 96.0808 0.9
97.0522 C5H7NO+ 1 97.0522 0.05
98.06 C5H8NO+ 1 98.06 -0.25
103.0542 C8H7+ 1 103.0542 -0.18
107.0493 C7H7O+ 1 107.0491 1.14
108.0807 C7H10N+ 1 108.0808 -1.1
109.0885 C7H11N+ 1 109.0886 -1.29
110.0601 C6H8NO+ 1 110.06 0.61
110.0965 C7H12N+ 1 110.0964 0.25
120.0809 C8H10N+ 1 120.0808 1.07
121.0647 C8H9O+ 1 121.0648 -0.46
123.0682 C7H9NO+ 1 123.0679 2.69
138.0913 C8H12NO+ 1 138.0913 -0.05
156.1019 C8H14NO2+ 1 156.1019 0.17
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0542 4587.8 19
68.0494 2650.1 11
70.0651 14480.5 61
72.0444 3125.2 13
77.0386 12937.7 55
79.0542 26857.6 114
80.0495 1960.8 8
81.0335 9465.4 40
81.0574 2540.3 10
81.0698 5659.8 24
82.0652 14091.7 60
83.0491 4536 19
84.0441 1357.1 5
84.0808 4233.8 18
86.0603 1106.1 4
91.0542 12178.8 52
93.07 5402.1 23
94.0651 13684.3 58
95.0492 2895.6 12
95.0729 5484.7 23
96.0445 4301.4 18
96.0809 7325.5 31
97.0522 34210.1 146
98.06 16340.1 69
103.0542 233572.2 999
107.0493 2659.9 11
108.0807 7973.7 34
109.0885 2939.6 12
110.0601 6908.8 29
110.0965 27965.2 119
120.0809 5996.3 25
121.0647 12875.5 55
123.0682 1486.7 6
138.0913 55108.8 235
156.1019 12241 52
//
