ACCESSION: MSBNK-Eawag-EQ333406
RECORD_TITLE: Atropine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0006-9200000000-0eb0ff987d891c85a047
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 2.97
51.0229 C4H3+ 1 51.0229 0.07
53.0023 C3HO+ 1 53.0022 2.62
53.0387 C4H5+ 1 53.0386 1.57
56.0495 C3H6N+ 1 56.0495 1.15
57.0573 C3H7N+ 1 57.0573 0.34
58.0652 C3H8N+ 1 58.0651 0.94
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 0.2
68.0495 C4H6N+ 1 68.0495 -0.08
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 -0.22
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 0.43
81.0335 C5H5O+ 1 81.0335 -0.14
81.0574 C5H7N+ 1 81.0573 0.73
81.0699 C6H9+ 1 81.0699 0.41
82.0651 C5H8N+ 1 82.0651 0.05
83.073 C5H9N+ 1 83.073 0.11
86.06 C4H8NO+ 1 86.06 -0.47
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 -0.07
94.0651 C6H8N+ 1 94.0651 -0.06
95.0491 C6H7O+ 1 95.0491 -0.01
95.0729 C6H9N+ 1 95.073 -0.43
95.0855 C7H11+ 1 95.0855 -0.07
96.0808 C6H10N+ 1 96.0808 -0.06
97.0887 C6H11N+ 1 97.0886 0.92
98.0965 C6H12N+ 1 98.0964 0.25
102.0462 C8H6+ 1 102.0464 -1.78
103.0543 C8H7+ 1 103.0542 0.32
105.0447 C6H5N2+ 1 105.0447 0.24
107.073 C7H9N+ 1 107.073 0.55
108.0808 C7H10N+ 1 108.0808 0.59
109.0886 C7H11N+ 1 109.0886 0.27
110.0963 C7H12N+ 1 110.0964 -0.96
121.0648 C8H9O+ 1 121.0648 0.32
122.0964 C8H12N+ 1 122.0964 -0.38
124.1121 C8H14N+ 1 124.1121 0.19
140.107 C8H14NO+ 1 140.107 0.28
142.1228 C8H16NO+ 1 142.1226 0.84
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
50.0153 469435.5 4
51.0229 303347.1 2
53.0023 212210.8 1
53.0387 1497235.2 13
56.0495 905664.5 8
57.0573 2079709.8 18
58.0652 2472344.8 22
65.0386 10332221 93
67.0542 67799912 613
68.0495 18583328 168
69.0699 413161.4 3
70.0651 11569716 104
77.0386 18041658 163
78.0464 1183889.1 10
79.0542 8103119.5 73
80.0495 1626726.8 14
81.0335 906895.5 8
81.0574 1407499.8 12
81.0699 869927.4 7
82.0651 20035756 181
83.073 7793942.5 70
86.06 461933.3 4
91.0542 107780888 975
93.0699 110431616 999
94.0651 5971206 54
95.0491 52454004 474
95.0729 4174320.5 37
95.0855 8705596 78
96.0808 10172865 92
97.0887 823374 7
98.0965 8253157.5 74
102.0462 314808 2
103.0543 52363320 473
105.0447 22587192 204
107.073 277007 2
108.0808 3994312.5 36
109.0886 3491372.5 31
110.0963 345079.1 3
121.0648 4299351 38
122.0964 1277990 11
124.1121 36818172 333
140.107 2519789.2 22
142.1228 13117805 118
//
