MassBank Record: CB000178



 Monticoline; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000178
RECORD_TITLE: Monticoline; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Monticoline CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C22H33NO6 CH$EXACT_MASS: 407.51141000000007 CH$SMILES: CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(CC32)C14 CH$IUPAC: InChI=1S/C22H33NO6/c1-4-23-9-19-13-8-21(26)18(23)22(13,14(24)6-15(19)29-19)11-5-10-12(27-2)7-20(21,25)16(11)17(10)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11?,12+,13?,14+,15+,16?,17+,18?,19-,20-,21-,22-/m1/s1 CH$LINK: CAS 81037-22-1 CH$LINK: INCHIKEY QMPMWGJFHADPSW-LRJOOASDSA-N
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: splash10-0a4i-0000900000-5d3974d9dbbfb1bc372d PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 100.6000 182207.4688 28 100.7000 479923.0313 75 100.8000 619284.8750 97 100.9000 626220.6250 99 101.0000 630628.5625 99 101.1000 279825.4063 43 101.2000 310679.5625 48 101.3000 240674.5313 37 101.4000 213644.8281 33 220.6000 159326.1719 24 407.3000 526463.5000 83 407.4000 2701479.7500 430 407.5000 5024414.0000 801 407.6000 6159143.0000 983 407.7000 5781377.0000 922 407.8000 6034366.0000 963 407.9000 6053747.5000 966 408.0000 6258577.0000 999 408.1000 5404451.0000 862 408.2000 5488846.5000 876 408.3000 5397321.0000 861 408.4000 4745496.0000 757 408.5000 3087804.2500 492 408.6000 1970057.3750 313 408.7000 2148894.2500 342 408.8000 2039349.5000 324 408.9000 2117067.7500 337 409.0000 2102613.0000 334 409.1000 2074352.1250 330 409.2000 2082065.5000 331 409.3000 1862781.2500 296 409.4000 1628847.8750 259 409.5000 874544.0000 138 409.6000 611441.8750 96 409.7000 566392.3125 89 409.8000 306401.5000 47 409.9000 447124.5313 70 410.0000 400195.2813 62 410.1000 476552.5313 75 410.2000 420807.8438 66 410.3000 351775.1875 55 410.4000 365840.9063 57 410.5000 144158.4375 22 //