ACCESSION: MSBNK-NaToxAq-NA003559
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 85%; 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 2292
CH$NAME: Atropine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H23NO3
CH$EXACT_MASS: 289.1678
CH$SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
CH$LINK: CAS
51-55-8
CH$LINK: CHEBI
16684
CH$LINK: KEGG
C01479
CH$LINK: INCHIKEY
RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: CHEMSPIDER
10194105
CH$LINK: COMPTOX
DTXSID4020113
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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 2.854 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 290.1751
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$SPLASH: splash10-006x-9500000000-9c0ab99e01e14c258f42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.35
68.0494 C4H6N+ 1 68.0495 -0.53
70.0651 C4H8N+ 1 70.0651 -0.2
77.0386 C6H5+ 1 77.0386 0.61
79.0542 C6H7+ 1 79.0542 -0.73
82.0652 C5H8N+ 1 82.0651 0.67
83.073 C5H9N+ 1 83.073 0.05
91.0543 C7H7+ 1 91.0542 0.47
93.0699 C7H9+ 1 93.0699 0.17
94.0649 C6H8N+ 1 94.0651 -2.41
95.0496 C6H7O+ 1 95.0491 4.9
95.0728 C6H9N+ 1 95.073 -1.18
95.0855 C7H11+ 1 95.0855 -0.25
96.0808 C6H10N+ 1 96.0808 0.11
98.0964 C6H12N+ 1 98.0964 0.2
103.0543 C8H7+ 1 103.0542 0.26
109.0887 C7H11N+ 1 109.0886 0.95
121.0648 C8H9O+ 1 121.0648 0.42
122.0964 C8H12N+ 1 122.0964 -0.62
124.1121 C8H14N+ 1 124.1121 0.27
140.107 C8H14NO+ 1 140.107 0.16
142.1227 C8H16NO+ 1 142.1226 0.68
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
67.0542 29918.8 190
68.0494 6578.4 41
70.0651 6934.9 44
77.0386 18682.3 118
79.0542 4701.6 29
82.0652 12858.1 81
83.073 8906.6 56
91.0543 57664.5 367
93.0699 156880.3 999
94.0649 1517.7 9
95.0496 1532.9 9
95.0728 5009.2 31
95.0855 12680.5 80
96.0808 9948.5 63
98.0964 6425 40
103.0543 36499 232
109.0887 2865.3 18
121.0648 15014.1 95
122.0964 1411.8 8
124.1121 125825.9 801
140.107 6151.1 39
142.1227 18193.2 115
//