ACCESSION: MSBNK-RIKEN_NPDepo-NGA01679
RECORD_TITLE: Longatin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0030900000-8c59c1e37633b7917d6f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  219.4 1.92 1
  219.5 3.25 3
  219.6 5.83 5
  219.7 10.87 10
  219.8 18.53 18
  219.9 27.0 26
  220.0 33.64 33
  220.1 36.78 36
  220.2 36.13 36
  220.3 31.63 31
  220.4 23.42 23
  220.5 13.19 13
  220.6 4.35 4
  413.3 1.26 1
  413.4 3.75 3
  413.5 7.75 7
  413.6 13.52 13
  413.7 22.78 22
  413.8 37.99 37
  413.9 58.95 58
  414.0 80.77 80
  414.1 96.26 96
  414.2 100.0 99
  414.3 89.94 89
  414.4 67.52 67
  414.5 38.93 38
  414.6 13.93 13
  414.7 0.52 0
//