ACCESSION: MSBNK-RIKEN_NPDepo-NGA01678
RECORD_TITLE: Longatin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0091400000-1a8c5253cc8eca01b5cb
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  219.2 0.91 0
  219.3 2.42 2
  219.4 5.4 5
  219.5 9.88 9
  219.6 16.9 16
  219.7 29.22 29
  219.8 48.63 48
  219.9 71.82 71
  220.0 90.98 90
  220.1 100.0 99
  220.2 98.3 98
  220.3 87.56 87
  220.4 68.19 68
  220.5 42.38 42
  220.6 17.45 17
  220.7 1.89 1
  352.6 2.24 2
  352.7 3.67 3
  352.8 6.08 6
  352.9 9.04 9
  353.0 11.67 11
  353.1 13.15 13
  353.2 13.05 13
  353.3 11.2 11
  353.4 7.87 7
  353.5 4.05 4
  413.3 0.94 0
  413.4 2.43 2
  413.5 4.7 4
  413.6 8.04 8
  413.7 13.65 13
  413.8 22.84 22
  413.9 35.06 35
  414.0 47.17 47
  414.1 55.44 55
  414.2 57.59 57
  414.3 52.68 52
  414.4 40.78 40
  414.5 24.46 24
  414.6 9.26 9
  414.7 0.3 0
//