ACCESSION: MSBNK-NaToxAq-NA003283
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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-dcbada1a64be83be9aed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.74
68.0493 C4H6N+ 1 68.0495 -1.91
70.0651 C4H8N+ 1 70.0651 0.01
72.0444 C3H6NO+ 1 72.0444 0.12
74.0602 C3H8NO+ 1 74.06 2.47
77.0386 C6H5+ 1 77.0386 0.47
79.0543 C6H7+ 1 79.0542 0.41
81.0335 C5H5O+ 1 81.0335 0.35
81.0574 C5H7N+ 1 81.0573 1.78
81.0699 C6H9+ 1 81.0699 0.14
82.0652 C5H8N+ 1 82.0651 0.42
83.0492 C5H7O+ 1 83.0491 0.8
84.0809 C5H10N+ 1 84.0808 0.95
91.0543 C7H7+ 1 91.0542 0.95
93.0699 C7H9+ 1 93.0699 0.49
94.0651 C6H8N+ 1 94.0651 0.25
95.0494 C6H7O+ 1 95.0491 2.39
95.073 C6H9N+ 1 95.073 0.64
96.0445 C5H6NO+ 1 96.0444 0.95
96.0808 C6H10N+ 1 96.0808 -0.09
97.0523 C5H7NO+ 1 97.0522 0.48
97.0648 C6H9O+ 1 97.0648 -0.02
98.0601 C5H8NO+ 1 98.06 0.24
103.0542 C8H7+ 1 103.0542 0.13
107.0492 C7H7O+ 1 107.0491 0.65
108.0808 C7H10N+ 1 108.0808 -0.04
109.0886 C7H11N+ 1 109.0886 0.18
110.0601 C6H8NO+ 1 110.06 0.61
110.0965 C7H12N+ 1 110.0964 0.39
120.0809 C8H10N+ 1 120.0808 1.02
121.0648 C8H9O+ 1 121.0648 0.25
123.0678 C7H9NO+ 1 123.0679 -0.27
138.0914 C8H12NO+ 1 138.0913 0.26
154.0857 C8H12NO2+ 1 154.0863 -3.51
156.102 C8H14NO2+ 1 156.1019 0.34
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0542 4841 22
68.0493 1876.7 8
70.0651 14417.4 67
72.0444 3071.4 14
74.0602 1337.4 6
77.0386 4909.2 22
79.0543 34574.8 161
81.0335 9628 45
81.0574 1857.9 8
81.0699 6797.2 31
82.0652 13556.6 63
83.0492 4737.3 22
84.0809 7382.7 34
91.0543 10449.3 48
93.0699 9197.8 43
94.0651 10601.2 49
95.0494 1962.9 9
95.073 4638.6 21
96.0445 5848.1 27
96.0808 9741.8 45
97.0523 29962.9 140
97.0648 2211.4 10
98.0601 25459.2 119
103.0542 213455.8 999
107.0492 3169.3 14
108.0808 6793.7 31
109.0886 1812.9 8
110.0601 12589.7 58
110.0965 46496.8 217
120.0809 7518.8 35
121.0648 48590.3 227
123.0678 1538.6 7
138.0914 130796.6 612
154.0857 1578.9 7
156.102 24453.9 114
//
