MassBank Record: MSBNK-RIKEN_NPDepo-CB000178
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
//