ACCESSION: MSBNK-Athens_Univ-AU251505
RECORD_TITLE: Scopolamine-N-butyl; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2515
CH$NAME: Scopolamine-N-butyl
CH$NAME: [(1S,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30NO4+
CH$EXACT_MASS: 360.2174834
CH$SMILES: CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@H]21)OC(=O)C(CO)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16?,17-,18-,19-,20+,22?/m0/s1
CH$LINK: PUBCHEM
CID:9004
CH$LINK: INCHIKEY
YBCNXCRZPWQOBR-FAQYLHNASA-N
CH$LINK: CHEMSPIDER
8654
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.059 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 264.1757
MS$FOCUSED_ION: PRECURSOR_M/Z 361.2248
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-000i-0900000000-0085007f915eb98ea89a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0799 C8H10N+ 2 120.0808 -7.4
121.0637 C8H9O+ 1 121.0648 -8.95
122.0955 C8H12N+ 2 122.0964 -7.47
123.0674 C7H9NO+ 2 123.0679 -3.7
136.0738 C5H12O4+ 2 136.073 5.94
136.1099 C6H16O3+ 2 136.1094 3.57
138.0898 C5H14O4+ 2 138.0887 7.96
139.0941 C5H15O4+ 1 139.0965 -17.44
140.1056 C5H16O4+ 2 140.1043 9.34
154.0841 C8H12NO2+ 1 154.0863 -13.69
154.1193 C6H18O4+ 2 154.12 -4.06
156.1001 C8H14NO2+ 1 156.1019 -11.32
157.1025 C12H13+ 1 157.1012 8.54
194.1519 C9H22O4+ 2 194.1513 3.5
195.1551 C8[13]CH22O4+ 1 195.1552 -0.53
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
120.0799 1512 133
121.0637 2836 250
122.0955 1072 94
123.0674 328 28
136.0738 412 36
136.1099 344 30
138.0898 11304 999
139.0941 1788 158
140.1056 680 60
154.0841 332 29
154.1193 424 37
156.1001 3520 311
157.1025 556 49
194.1519 3632 320
195.1551 580 51
//
