ACCESSION: MSBNK-Eawag-EQ333404
RECORD_TITLE: Atropine; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-006x-9700000000-2f9f7ce546a61df93bfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
57.0574 C3H7N+ 1 57.0573 1.39
58.0652 C3H8N+ 1 58.0651 0.76
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.25
68.0494 C4H6N+ 1 68.0495 -0.38
69.0699 C5H9+ 1 69.0699 0.77
70.0651 C4H8N+ 1 70.0651 -0.22
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 -0.33
82.0651 C5H8N+ 1 82.0651 -0.07
83.073 C5H9N+ 1 83.073 -0.01
91.0542 C7H7+ 1 91.0542 -0.18
93.0698 C7H9+ 1 93.0699 -0.39
94.0651 C6H8N+ 1 94.0651 -0.49
95.0491 C6H7O+ 1 95.0491 -0.33
95.073 C6H9N+ 1 95.073 0.1
95.0855 C7H11+ 1 95.0855 -0.49
96.0807 C6H10N+ 1 96.0808 -0.48
97.0885 C6H11N+ 1 97.0886 -0.73
98.0964 C6H12N+ 1 98.0964 0.04
103.0542 C8H7+ 1 103.0542 0.03
105.0448 C6H5N2+ 1 105.0447 0.34
107.0856 C8H11+ 1 107.0855 0.96
108.0807 C7H10N+ 1 108.0808 -0.24
109.0886 C7H11N+ 1 109.0886 -0.37
121.0648 C8H9O+ 1 121.0648 0.15
122.0964 C8H12N+ 1 122.0964 -0.46
124.1121 C8H14N+ 1 124.1121 -0.05
125.1198 C8H15N+ 1 125.1199 -0.49
140.1069 C8H14NO+ 1 140.107 -0.79
142.1227 C8H16NO+ 1 142.1226 0.42
214.1586 C15H20N+ 1 214.159 -2.08
260.1647 C16H22NO2+ 1 260.1645 0.75
290.1751 C17H24NO3+ 1 290.1751 0.1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0495 427206.7 1
57.0574 1346422 4
58.0652 2203053.2 6
65.0386 2465955.5 7
67.0542 33025688 100
68.0494 6211165 18
69.0699 375939.6 1
70.0651 9149834 27
77.0385 6412153.5 19
79.0542 3873257.2 11
81.0699 495184.1 1
82.0651 18320572 55
83.073 9458175 28
91.0542 62664920 190
93.0698 265926432 810
94.0651 1604097.9 4
95.0491 17020196 51
95.073 4743787 14
95.0855 17610646 53
96.0807 11456875 34
97.0885 1004308.9 3
98.0964 5564819 16
103.0542 13257664 40
105.0448 7337350.5 22
107.0856 478350.9 1
108.0807 1039482.6 3
109.0886 2082605.1 6
121.0648 17728594 54
122.0964 2155063.8 6
124.1121 327792416 999
125.1198 6808240 20
140.1069 4833546.5 14
142.1227 17327332 52
214.1586 1675208.2 5
260.1647 1338930.2 4
290.1751 20485280 62
//
