ACCESSION: MSBNK-NaToxAq-NA003653
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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-6900000000-32ff67da4256fd3fed74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.26
68.0494 C4H6N+ 1 68.0495 -0.98
70.0651 C4H8N+ 1 70.0651 -0.52
72.0446 C3H6NO+ 1 72.0444 2.98
77.0386 C6H5+ 1 77.0386 0.12
79.0543 C6H7+ 1 79.0542 0.42
80.0493 C5H6N+ 1 80.0495 -1.78
81.0335 C5H5O+ 1 81.0335 0.24
81.0573 C5H7N+ 1 81.0573 -0.21
81.0698 C6H9+ 1 81.0699 -0.34
82.0651 C5H8N+ 1 82.0651 0.11
83.0491 C5H7O+ 1 83.0491 -0.71
84.0807 C5H10N+ 1 84.0808 -1.37
86.0602 C4H8NO+ 1 86.06 2.17
91.0542 C7H7+ 1 91.0542 0.05
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 -0.3
95.0492 C6H7O+ 1 95.0491 0.81
95.0729 C6H9N+ 1 95.073 -1.02
96.0444 C5H6NO+ 1 96.0444 0.2
96.0807 C6H10N+ 1 96.0808 -0.37
97.0522 C5H7NO+ 1 97.0522 -0.03
98.06 C5H8NO+ 1 98.06 -0.41
103.0542 C8H7+ 1 103.0542 -0.25
107.0486 C7H7O+ 1 107.0491 -4.99
108.0808 C7H10N+ 1 108.0808 0.31
109.0887 C7H11N+ 1 109.0886 0.53
110.0601 C6H8NO+ 1 110.06 0.61
110.0965 C7H12N+ 1 110.0964 0.25
121.0648 C8H9O+ 1 121.0648 -0.33
138.0913 C8H12NO+ 1 138.0913 -0.05
156.1019 C8H14NO2+ 1 156.1019 0.07
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
67.0541 3696.4 20
68.0494 3379.2 18
70.0651 10653 58
72.0446 1598.8 8
77.0386 20027.6 109
79.0543 17134.2 93
80.0493 1965.8 10
81.0335 7173.8 39
81.0573 1914.6 10
81.0698 4330 23
82.0651 10105.4 55
83.0491 2342 12
84.0807 2220.9 12
86.0602 994.6 5
91.0542 10772.3 58
93.0699 3172.8 17
94.0651 11813.7 64
95.0492 3015.4 16
95.0729 5445.2 29
96.0444 2657.9 14
96.0807 5593.1 30
97.0522 31691.8 173
98.06 9444.6 51
103.0542 182783.8 999
107.0486 1240.9 6
108.0808 5498.5 30
109.0887 1484.1 8
110.0601 5122.9 27
110.0965 14696.4 80
121.0648 3966 21
138.0913 23326.7 127
156.1019 5547.5 30
//
