ACCESSION: MSBNK-NaToxAq-NA003194
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 2.857 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$SPLASH: splash10-00dl-4910000000-a3c36174b96faf1b45f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.63
68.0493 C4H6N+ 1 68.0495 -2.02
70.0651 C4H8N+ 1 70.0651 -0.21
77.0387 C6H5+ 1 77.0386 0.97
79.0544 C6H7+ 1 79.0542 1.57
82.0651 C5H8N+ 1 82.0651 0.14
83.073 C5H9N+ 1 83.073 0.64
91.0543 C7H7+ 1 91.0542 0.62
93.0699 C7H9+ 1 93.0699 0.49
95.073 C6H9N+ 1 95.073 0.08
95.0855 C7H11+ 1 95.0855 0.21
96.0808 C6H10N+ 1 96.0808 0.23
98.0964 C6H12N+ 1 98.0964 -0.32
103.0544 C8H7+ 1 103.0542 1.24
121.0648 C8H9O+ 1 121.0648 0.32
124.1121 C8H14N+ 1 124.1121 0.41
125.1198 C8H15N+ 1 125.1199 -0.81
140.1072 C8H14NO+ 1 140.107 1.44
142.1227 C8H16NO+ 1 142.1226 0.76
214.1598 C15H20N+ 1 214.159 3.57
260.1652 C16H22NO2+ 1 260.1645 2.56
290.1752 C17H24NO3+ 1 290.1751 0.46
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
67.0542 7309.6 17
68.0493 1206.7 2
70.0651 4129.1 9
77.0387 7008.9 16
79.0544 2195.1 5
82.0651 7249 17
83.073 4196.6 9
91.0543 30459.2 71
93.0699 161952.6 381
95.073 1480.5 3
95.0855 11699.9 27
96.0808 5689 13
98.0964 4583.2 10
103.0544 3940.4 9
121.0648 16559.5 39
124.1121 423804.7 999
125.1198 5395.4 12
140.1072 2467.3 5
142.1227 12562.2 29
214.1598 1533 3
260.1652 3356.9 7
290.1752 69981.6 164
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