ACCESSION: MSBNK-NaToxAq-NA003281
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-0f79-3900000000-093a357153d0f2157ab4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.31
68.0495 C4H6N+ 1 68.0495 0.89
70.0651 C4H8N+ 1 70.0651 -0.87
72.0444 C3H6NO+ 1 72.0444 0.44
74.0602 C3H8NO+ 1 74.06 1.85
77.0388 C6H5+ 1 77.0386 2.45
79.0543 C6H7+ 1 79.0542 0.41
81.0335 C5H5O+ 1 81.0335 0.53
81.0574 C5H7N+ 1 81.0573 1.21
81.0699 C6H9+ 1 81.0699 0.71
82.0652 C5H8N+ 1 82.0651 0.97
83.0492 C5H7O+ 1 83.0491 0.25
84.0808 C5H10N+ 1 84.0808 0.4
91.0543 C7H7+ 1 91.0542 0.54
93.0699 C7H9+ 1 93.0699 0.33
94.0652 C6H8N+ 1 94.0651 0.82
95.073 C6H9N+ 1 95.073 0.64
96.0444 C5H6NO+ 1 96.0444 0.16
96.0808 C6H10N+ 1 96.0808 0.39
97.0523 C5H7NO+ 1 97.0522 0.4
97.0646 C6H9O+ 1 97.0648 -1.52
98.0601 C5H8NO+ 1 98.06 0.39
103.0542 C8H7+ 1 103.0542 0.2
107.049 C7H7O+ 1 107.0491 -1.13
108.0808 C7H10N+ 1 108.0808 -0.11
109.0887 C7H11N+ 1 109.0886 0.95
110.0601 C6H8NO+ 1 110.06 0.2
110.0965 C7H12N+ 1 110.0964 0.46
115.0627 C5H9NO2+ 1 115.0628 -0.62
120.0808 C8H10N+ 1 120.0808 0.01
121.0648 C8H9O+ 1 121.0648 0.25
123.0676 C7H9NO+ 1 123.0679 -1.76
138.0914 C8H12NO+ 1 138.0913 0.26
154.0869 C8H12NO2+ 1 154.0863 4.22
156.102 C8H14NO2+ 1 156.1019 0.53
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0541 3802.9 15
68.0495 1489.5 5
70.0651 10345.6 41
72.0444 4215.6 16
74.0602 1757.7 7
77.0388 1344.9 5
79.0543 39015.6 156
81.0335 9480.5 38
81.0574 1594.4 6
81.0699 8361.3 33
82.0652 17160.9 68
83.0492 8230.6 33
84.0808 12979.7 52
91.0543 8610.9 34
93.0699 12713.8 51
94.0652 11916.4 47
95.073 4318 17
96.0444 8405.8 33
96.0808 12464.2 50
97.0523 24608 98
97.0646 2049.7 8
98.0601 39910.7 160
103.0542 201266.9 809
107.049 4160.3 16
108.0808 6291.1 25
109.0887 1871.1 7
110.0601 13759.7 55
110.0965 70812.5 284
115.0627 1575.3 6
120.0808 10515.2 42
121.0648 112640.4 452
123.0676 1279.1 5
138.0914 248505.1 999
154.0869 1635.1 6
156.102 53883 216
//
