ACCESSION: MSBNK-NaToxAq-NA003650
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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-4900000000-53567e680be8f0191003
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.1
68.0495 C4H6N+ 1 68.0495 0.14
70.0651 C4H8N+ 1 70.0651 0.24
72.0444 C3H6NO+ 1 72.0444 0.22
77.0386 C6H5+ 1 77.0386 0.61
79.0543 C6H7+ 1 79.0542 0.71
80.0495 C5H6N+ 1 80.0495 0.7
81.0335 C5H5O+ 1 81.0335 0.71
81.0573 C5H7N+ 1 81.0573 -0.02
81.0699 C6H9+ 1 81.0699 0.79
82.0652 C5H8N+ 1 82.0651 0.76
83.0493 C5H7O+ 1 83.0491 1.4
84.0445 C4H6NO+ 1 84.0444 1
84.0808 C5H10N+ 1 84.0808 0.08
91.0543 C7H7+ 1 91.0542 0.72
93.0699 C7H9+ 1 93.0699 0.74
94.0652 C6H8N+ 1 94.0651 0.84
95.0492 C6H7O+ 1 95.0491 0.89
95.0731 C6H9N+ 1 95.073 1.39
96.0445 C5H6NO+ 1 96.0444 1.07
96.0808 C6H10N+ 1 96.0808 0.11
97.0523 C5H7NO+ 1 97.0522 0.6
98.0601 C5H8NO+ 1 98.06 0.99
103.0543 C8H7+ 1 103.0542 0.34
107.0492 C7H7O+ 1 107.0491 0.5
108.0809 C7H10N+ 1 108.0808 1.23
109.0886 C7H11N+ 1 109.0886 -0.31
110.0601 C6H8NO+ 1 110.06 0.89
110.0965 C7H12N+ 1 110.0964 0.74
120.0806 C8H10N+ 1 120.0808 -1.22
121.0649 C8H9O+ 1 121.0648 0.61
123.0681 C7H9NO+ 1 123.0679 1.82
138.0914 C8H12NO+ 1 138.0913 0.72
156.102 C8H14NO2+ 1 156.1019 0.46
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0542 4650.7 19
68.0495 2941.7 12
70.0651 12908.1 53
72.0444 2884.2 11
77.0386 9382.3 38
79.0543 29894.2 123
80.0495 1123.4 4
81.0335 9980.7 41
81.0573 1764.8 7
81.0699 6572.7 27
82.0652 15073.6 62
83.0493 3630.2 15
84.0445 1224.6 5
84.0808 3544.6 14
91.0543 10242.4 42
93.0699 7359.9 30
94.0652 11816.4 48
95.0492 2219 9
95.0731 5462.8 22
96.0445 4417.1 18
96.0808 8164.6 33
97.0523 33855.6 140
98.0601 20091.8 83
103.0543 241131.1 999
107.0492 2222.2 9
108.0809 6969.2 28
109.0886 2664.3 11
110.0601 10690 44
110.0965 35159.4 145
120.0806 6032.8 24
121.0649 20722 85
123.0681 1513.9 6
138.0914 72166.3 298
156.102 14448.6 59
//
