ACCESSION: MSBNK-RIKEN_NPDepo-CB000178
RECORD_TITLE: Monticoline; 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: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Monticoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₆
CH$EXACT_MASS: 407.5114
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
//