ACCESSION: MSBNK-Athens_Univ-AU251506
RECORD_TITLE: Scopolamine-N-butyl; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.2 eV
AC$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 5.716 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$FOCUSED_ION: BASE_PEAK 376.2405
MS$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$SPLASH: splash10-03di-0509000000-44e491ae0c9a845d9403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0897 C5H14O4+ 2 138.0887 7.59
  194.1513 C9H22O4+ 2 194.1513 0.13
  360.217 C21H30NO4+ 1 360.2169 0.26
  361.2216 C20[13]CH30NO4+ 1 361.2208 2.04
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  138.0897 520 385
  194.1513 592 438
  360.217 1348 999
  361.2216 356 263
//