ACCESSION: MSBNK-Eawag-EQ333403
RECORD_TITLE: Atropine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3334
CH$NAME: Atropine
CH$NAME: (1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H23NO3
CH$EXACT_MASS: 289.16779
CH$SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)C3=CC=CC=C3
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$LINK: KEGG
C01479
CH$LINK: PUBCHEM
CID:174174
CH$LINK: INCHIKEY
RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: CHEMSPIDER
151965
CH$LINK: COMPTOX
DTXSID4020113
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 290.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00dl-3940000000-da1a38da6babdc138c49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.45
67.0542 C5H7+ 1 67.0542 -0.7
68.0493 C4H6N+ 1 68.0495 -1.99
70.0651 C4H8N+ 1 70.0651 -0.65
77.0385 C6H5+ 1 77.0386 -1.25
79.0542 C6H7+ 1 79.0542 0.04
82.0651 C5H8N+ 1 82.0651 -0.31
83.073 C5H9N+ 1 83.073 -0.01
91.0542 C7H7+ 1 91.0542 -0.4
93.0698 C7H9+ 1 93.0699 -0.39
95.0492 C6H7O+ 1 95.0491 0.2
95.0729 C6H9N+ 1 95.073 -0.22
95.0855 C7H11+ 1 95.0855 -0.39
96.0807 C6H10N+ 1 96.0808 -0.27
98.0964 C6H12N+ 1 98.0964 -0.67
103.0541 C8H7+ 1 103.0542 -0.84
105.0448 C6H5N2+ 1 105.0447 0.34
107.0856 C8H11+ 1 107.0855 0.4
121.0648 C8H9O+ 1 121.0648 0.07
122.0962 C8H12N+ 1 122.0964 -1.6
124.1121 C8H14N+ 1 124.1121 -0.13
125.1197 C8H15N+ 1 125.1199 -1.21
140.1068 C8H14NO+ 1 140.107 -1.15
142.1227 C8H16NO+ 1 142.1226 0.28
214.1588 C15H20N+ 1 214.159 -0.96
260.1645 C16H22NO2+ 1 260.1645 -0.1
290.175 C17H24NO3+ 1 290.1751 -0.21
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.0652 873427 1
67.0542 7396660.5 14
68.0493 1672192.4 3
70.0651 3208472 6
77.0385 1929190.1 3
79.0542 984306.6 1
82.0651 6666561.5 12
83.073 3547884.2 6
91.0542 19484370 36
93.0698 163056960 309
95.0492 3388052.8 6
95.0729 1047990.8 1
95.0855 8157231.5 15
96.0807 5135332 9
98.0964 2631865.8 4
103.0541 1827994.8 3
105.0448 1745406 3
107.0856 873108.6 1
121.0648 7613391.5 14
122.0962 926456.8 1
124.1121 526352416 999
125.1197 9580526 18
140.1068 1163899.8 2
142.1227 8715069 16
214.1588 2197941.8 4
260.1645 8709374 16
290.175 268978592 510
//
