ACCESSION: MSBNK-Athens_Univ-AU251503
RECORD_TITLE: Scopolamine-N-butyl; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.066 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$FOCUSED_ION: BASE_PEAK 264.1771
MS$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: splash10-03dl-0904000000-cf23c0775554f7fe94c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0791 C5H12O3+ 2 120.0781 8.07
121.0638 C8H9O+ 1 121.0648 -8.14
122.0658 C7[13]CH9O+ 1 122.0687 -23.31
122.0959 C8H12N+ 2 122.0964 -4.01
138.09 C8H12NO+ 2 138.0913 -9.78
139.0931 C7[13]CH12NO+ 1 139.0952 -15.11
140.1058 C8H14NO+ 2 140.107 -8.74
154.0843 C8H12NO2+ 1 154.0863 -12.65
154.1201 C6H18O4+ 2 154.12 0.94
156.1003 C8H14NO2+ 1 156.1019 -10.07
157.1041 C7[13]CH14NO2+ 1 157.1058 -10.94
194.1527 C9H22O4+ 2 194.1513 7.63
195.1558 C8[13]CH22O4+ 1 195.1552 3.49
212.1629 C12H22NO2+ 1 212.1645 -7.48
213.1659 C11[13]CH22NO2+ 1 213.1684 -11.93
288.1587 C17H22NO3+ 1 288.1594 -2.4
304.1546 C17H22NO4+ 1 304.1543 0.89
305.1571 C16[13]CH22NO4+ 1 305.1582 -3.83
360.2165 C21H30NO4+ 1 360.2169 -1.19
361.2194 C20[13]CH30NO4+ 1 361.2208 -3.99
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
120.0791 796 28
121.0638 4868 174
122.0658 356 12
122.0959 2008 71
138.09 18080 646
139.0931 1968 70
140.1058 1448 51
154.0843 356 12
154.1201 1644 58
156.1003 13048 466
157.1041 1204 43
194.1527 24616 880
195.1558 2908 103
212.1629 5132 183
213.1659 464 16
288.1587 1100 39
304.1546 2296 82
305.1571 460 16
360.2165 27936 999
361.2194 6504 232
//
