ACCESSION: MSBNK-RIKEN_NPDepo-CB000186
RECORD_TITLE: Guan-fu base Y; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C22H29NO5
COMMENT: Bottle Name:Guan-fu base Y
COMMENT: PRIME Parent Name:Guan-fu base Y
COMMENT: PRIME in-house No.:V0331
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Guanfu base Y
CH$NAME: 11,13,14-trihydroxyhetisan-2-yl acetate
CH$NAME: (1S,3S,16S,19S,10R,14R)-9,10,19-trihydroxy-5-methyl-12-methylene-7-azaheptacyclo(9.6.2.0(1,8).0(5,17).0(7,16).0(9,14).0(14,18))nonadec-3-yl acetate
CH$NAME: Guan-fu base Y
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₂₉NO₅
CH$EXACT_MASS: 387.4801
CH$SMILES: C=C1C[C@@]23CC4C5C6(C)C[C@H](OC(C)=O)CC57C2[C@H](O)C1[C@@H](O)[C@]3(O)[C@H]7N4C6
CH$IUPAC: InChI=1S/C22H29NO5/c1-9-4-20-7-12-15-19(3)5-11(28-10(2)24)6-21(15)16(20)14(25)13(9)17(26)22(20,27)18(21)23(12)8-19/h11-18,25-27H,1,4-8H2,2-3H3/t11-,12?,13?,14+,15?,16?,17+,18-,19?,20+,21?,22-/m0/s1
CH$LINK: CAS 110225-59-7
CH$LINK: CHEMSPIDER 20181446
CH$LINK: INCHIKEY XGTNTUKODZZCGL-FDLOETHHSA-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$SPLASH: splash10-000i-0009000000-0421e66b77bff94adeb4
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  291.6000 247897.1563 27
  291.7000 284935.3125 32
  291.8000 350869.0625 39
  291.9000 399127.8438 45
  292.0000 426683.0313 48
  292.1000 361196.0313 41
  292.2000 351017.9688 39
  292.3000 351315.8750 40
  292.4000 336570.1563 38
  327.8000 215079.2031 24
  327.9000 214930.2656 24
  328.1000 217114.8125 24
  351.6000 189112.8438 21
  351.7000 285382.1250 32
  351.8000 302610.3125 34
  351.9000 271083.2188 30
  352.0000 259713.6094 29
  352.1000 254003.9688 28
  352.2000 231264.7813 26
  352.3000 203858.5625 22
  352.4000 227193.5938 25
  387.3000 211206.5781 23
  387.4000 2429471.5000 282
  387.5000 5900528.5000 687
  387.6000 7867223.0000 917
  387.7000 8286210.0000 966
  387.8000 8498010.0000 991
  387.9000 8551286.0000 997
  388.0000 8564294.0000 999
  388.1000 8522191.0000 994
  388.2000 8356165.5000 974
  388.3000 7738184.0000 902
  388.4000 7658399.0000 893
  388.5000 6235410.5000 727
  388.6000 3518720.0000 409
  388.7000 3621840.5000 421
  388.8000 3498264.5000 407
  388.9000 3761751.2500 438
  389.0000 3858268.7500 449
  389.1000 3862836.5000 450
  389.2000 3988398.5000 464
  389.3000 3604910.2500 419
  389.4000 3513804.7500 409
  389.5000 1875736.8750 218
  389.6000 1307653.8750 151
  389.7000 1118342.3750 129
  389.8000 1023413.6250 118
  389.9000 1072714.8750 124
  390.0000 1214760.5000 140
  390.1000 1052259.6250 121
  390.2000 1059905.6250 122
  390.3000 959267.2500 111
  390.4000 852670.8750 98
  390.5000 526477.3125 60
  390.6000 229924.2188 25
  390.7000 195865.0469 21
//