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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01677

Longatin; 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-NGA01677
RECORD_TITLE: Longatin; 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: Isoquinoline alkaloids, Morphine alkaloids, Noscapine alkaloids

CH$NAME: Longatin
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C22H23NO7
CH$EXACT_MASS: 413.4311
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: CAS 128-62-1
CH$LINK: CHEMSPIDER 242139
CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N
CH$LINK: COMPTOX DTXSID4023385
CH$LINK: PUBCHEM CID:275196

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$SPLASH: splash10-00di-0091000000-9aab16a3a8023914daf8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  178.7 2.17 2
  178.8 3.56 3
  178.9 5.32 5
  179.0 6.82 6
  179.1 7.55 7
  179.2 7.35 7
  179.3 6.29 6
  179.4 4.52 4
  179.5 2.45 2
  219.2 1.33 1
  219.3 2.55 2
  219.4 5.63 5
  219.5 10.83 10
  219.6 18.61 18
  219.7 30.79 30
  219.8 48.91 48
  219.9 70.72 70
  220.0 89.85 89
  220.1 100.0 99
  220.2 98.65 98
  220.3 86.26 86
  220.4 64.6 64
  220.5 38.19 38
  220.6 14.77 14
  220.7 1.25 1
  352.6 3.27 3
  352.7 5.0 4
  352.8 8.27 8
  352.9 12.7 12
  353.0 16.89 16
  353.1 19.28 19
  353.2 19.03 19
  353.3 16.08 16
  353.4 11.09 11
  353.5 5.6 5
  353.6 1.45 1
//

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