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Benzoylecgonine-M (HO-methoxy-HO-ring) isomer 1 MS2

View entire compound with spectra: 4 MS (LC)

Benzoylecgonine-M (HO-methoxy-HO-ring) isomer 1 MS2
SpectraBase Compound ID 6VUjRqztwMd
InChI InChI=1S/20C18H23NO5/c2*1-10-8-12(23-3)5-6-13(10)18(22)24-15-9-11-4-7-14(19(11)2)16(15)17(20)21;2*1-10-8-11(4-7-14(10)23-3)18(22)24-15-9-12-5-6-13(19(12)2)16(15)17(20)21;2*1-10-4-7-14(23-3)12(8-10)18(22)24-15-9-11-5-6-13(19(11)2)16(15)17(20)21;2*1-10-4-6-12(23-3)9-13(10)18(22)24-15-8-11-5-7-14(19(11)2)16(15)17(20)21;2*1-10-4-6-12(14(8-10)23-3)18(22)24-15-9-11-5-7-13(19(11)2)16(15)17(20)21;2*1-10-6-11(8-13(7-10)23-3)18(22)24-15-9-12-4-5-14(19(12)2)16(15)17(20)21;2*1-10-4-5-11(8-14(10)23-3)18(22)24-15-9-12-6-7-13(19(12)2)16(15)17(20)21;2*1-10-12(5-4-6-14(10)23-3)18(22)24-15-9-11-7-8-13(19(11)2)16(15)17(20)21;2*1-10-5-4-6-13(23-3)15(10)18(22)24-14-9-11-7-8-12(19(11)2)16(14)17(20)21;2*1-10-5-4-6-12(16(10)23-3)18(22)24-14-9-11-7-8-13(19(11)2)15(14)17(20)21/h2*5-6,8,11,14-16H,4,7,9H2,1-3H3,(H,20,21);2*4,7-8,12-13,15-16H,5-6,9H2,1-3H3,(H,20,21);2*4,7-8,11,13,15-16H,5-6,9H2,1-3H3,(H,20,21);2*4,6,9,11,14-16H,5,7-8H2,1-3H3,(H,20,21);2*4,6,8,11,13,15-16H,5,7,9H2,1-3H3,(H,20,21);2*6-8,12,14-16H,4-5,9H2,1-3H3,(H,20,21);2*4-5,8,12-13,15-16H,6-7,9H2,1-3H3,(H,20,21);2*4-6,11,13,15-16H,7-9H2,1-3H3,(H,20,21);2*4-6,11-12,14,16H,7-9H2,1-3H3,(H,20,21);2*4-6,11,13-15H,7-9H2,1-3H3,(H,20,21)/t2*11-,14+,15?,16?;2*12-,13+,15?,16?;2*11-,13+,15?,16?;2*11-,14+,15?,16?;2*11-,13+,15?,16?;2*12-,14+,15?,16?;2*12-,13+,15?,16?;2*11-,13+,15?,16?;2*11-,12+,14?,16?;2*11-,13+,14?,15?/m11111111111111111111/s1
InChIKey KJAHXEJQTHRKGG-BMHFNULKSA-N
Mol Weight 333.38 g/mol
Molecular Formula C18H23NO5
Exact Mass 333.157623 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID DjkaXmR93Nq
Name Benzoylecgonine-M (HO-methoxy-HO-ring) isomer 1 MS2
Comments F: ITMS + c ESI d w Full ms2 336.10
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Formula C17H21NO6
Ion Polarity P
Ionization Type ESI
Sample Comments The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database.
Sample Description Analyte Type: Metabolite
Source of Spectrum Maurer/Wissenbach/Weber, Saarland University
Spectrum Type ms2
Technique ITMS