ACCESSION: MSBNK-RIKEN_NPDepo-CB000048
RECORD_TITLE: Scopolamine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids
CH$NAME: Scopolamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C17H21NO4
CH$EXACT_MASS: 303.3612
CH$SMILES: CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1[C@H]1OC21
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16?/m1/s1
CH$LINK: CAS
138-12-5
CH$LINK: CHEMSPIDER
10194106
CH$LINK: INCHIKEY
STECJAGHUSJQJN-BAPHQMLMSA-N
CH$LINK: PUBCHEM
CID:16399351
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0709000000-c565f014070bbb73d722
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
102.5000 187316.3906 26
102.6000 281717.0937 39
102.7000 244381.0938 34
102.8000 320325.8750 45
102.9000 341115.2500 48
103.0000 316719.5938 44
103.1000 432546.0000 61
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103.4000 218924.7031 30
109.5000 236532.0625 33
109.6000 381209.0000 54
109.7000 745659.2500 107
109.8000 412393.1563 58
109.9000 690079.5625 99
110.0000 761145.3125 109
110.1000 565979.8125 81
110.2000 363389.6250 51
110.3000 352146.3438 50
110.4000 247138.8750 34
110.5000 188377.0938 26
119.9000 210651.3906 29
120.4000 199408.1875 27
120.5000 455456.7813 65
120.6000 678836.4375 97
120.7000 641500.4375 91
120.8000 591648.3125 84
120.9000 625378.0000 89
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157.5000 176709.5781 24
303.3000 431485.4375 61
303.4000 1953139.5000 282
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305.8000 324568.6250 46
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306.0000 391179.4375 55
306.1000 310991.9375 44
306.2000 263049.0313 37
306.3000 286808.3750 40
306.4000 224228.1406 31
//
