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MassBank Record: NGA00436

Haplophyllidine; 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: NGA00436
RECORD_TITLE: Haplophyllidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Haplophyllidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C18H23NO4
CH$EXACT_MASS: 317.3883
CH$SMILES: COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(O)CC2
CH$IUPAC: InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3
CH$LINK: CAS 18063-21-3
CH$LINK: CHEMSPIDER 391213
CH$LINK: INCHIKEY RNZIQNGNLJSLHV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2837665

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$SPLASH: splash10-014i-0090000000-2c94a84aaff8d07efaa3
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  68.7 1.81 1
  68.8 3.2 3
  68.9 4.92 4
  69.0 6.26 6
  69.1 6.8 6
  69.2 6.56 6
  69.3 5.62 5
  69.4 4.02 4
  69.5 2.11 2
  187.7 3.4 3
  187.8 5.16 5
  187.9 6.85 6
  188.0 8.16 8
  188.1 9.1 9
  188.2 9.51 9
  188.3 8.79 8
  188.4 6.58 6
  188.5 3.58 3
  201.7 2.09 2
  201.8 3.52 3
  201.9 5.02 5
  202.0 6.04 6
  202.1 6.32 6
  202.2 5.91 5
  202.3 4.95 4
  202.4 3.5 3
  217.2 2.03 2
  217.3 4.26 4
  217.4 7.07 7
  217.5 10.06 10
  217.6 15.61 15
  217.7 28.09 28
  217.8 48.82 48
  217.9 72.77 72
  218.0 91.72 91
  218.1 100.0 99
  218.2 96.11 96
  218.3 80.61 80
  218.4 56.09 56
  218.5 29.04 29
  218.6 8.11 8
  218.7 0.02 0
  229.6 2.08 2
  229.7 3.33 3
  229.8 5.14 5
  229.9 7.33 7
  230.0 9.28 9
  230.1 10.32 10
  230.2 10.09 10
  230.3 8.51 8
  230.4 5.82 5
  230.5 2.81 2
//

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