ACCESSION: MSBNK-RIKEN_NPDepo-NGA01680
RECORD_TITLE: Longatin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-03di-0000900000-e24a653e3a1a20a34eee
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  219.7 2.59 2
  219.8 4.09 4
  219.9 5.73 5
  220.0 7.1 7
  220.1 7.81 7
  220.2 7.58 7
  220.3 6.35 6
  220.4 4.38 4
  220.5 2.26 2
  413.3 1.4 1
  413.4 3.57 3
  413.5 7.15 7
  413.6 12.99 12
  413.7 23.28 23
  413.8 40.01 39
  413.9 61.82 61
  414.0 83.02 82
  414.1 96.93 96
  414.2 100.0 99
  414.3 91.74 91
  414.4 72.77 72
  414.5 46.29 46
  414.6 20.07 20
  414.7 2.79 2
//