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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02996

isoverticine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02996
RECORD_TITLE: isoverticine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Veratrum alkaloids

CH$NAME: isoverticine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C27H45NO3
CH$EXACT_MASS: 431.6646
CH$SMILES: CC1CC[C@@H]2N(C1)CC1[C@H](CC[C@H]3C4CC(O)[C@H]5CC(O)CCC5(C)[C@H]4C[C@@H]13)[C@]2(C)O
CH$IUPAC: InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15?,16?,17-,18-,19?,20?,21+,22+,23-,24?,25+,26?,27+/m1/s1
CH$LINK: CAS 23496-43-7
CH$LINK: INCHIKEY IUKLSMSEHKDIIP-HJNHJIHISA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03e9-0000900000-ca90b3c184e220c7791e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  413.4 0.38 0
  413.5 1.66 1
  413.6 4.93 4
  413.7 10.75 10
  413.8 19.7 19
  413.9 33.06 33
  414.0 51.47 51
  414.1 72.36 72
  414.2 90.21 90
  414.3 100.0 99
  414.4 98.98 98
  414.5 85.87 85
  414.6 61.79 61
  414.7 33.19 33
  414.8 9.99 9
  414.9 0.0 0
  431.4 0.14 0
  431.5 1.34 1
  431.6 4.28 4
  431.7 8.87 8
  431.8 14.87 14
  431.9 23.28 23
  432.0 35.82 35
  432.1 52.2 52
  432.2 68.39 68
  432.3 79.11 79
  432.4 81.35 81
  432.5 74.29 74
  432.6 58.18 58
  432.7 35.93 35
  432.8 14.58 14
  432.9 1.42 1
//

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