ACCESSION: MSBNK-NaToxAq-NA002641
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2242

CH$NAME: Huperzin A
CH$NAME: (-)-Huperazine A
CH$NAME: (1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₂O
CH$EXACT_MASS: 242.1419
CH$SMILES: C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
CH$IUPAC: InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
CH$LINK: CAS 1369-64-8
CH$LINK: CHEBI 78330
CH$LINK: PUBCHEM CID:854026
CH$LINK: INCHIKEY ZRJBHWIHUMBLCN-YQEJDHNASA-N
CH$LINK: CHEMSPIDER 16736021
CH$LINK: COMPTOX DTXSID8046038

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.536 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 243.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0006-0090000000-f97e20eb84f6aeb418ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.06 C6H8NO+ 1 110.06 -0.64
  181.1015 C14H13+ 1 181.1012 1.92
  184.075 C12H10NO+ 1 184.0757 -3.57
  187.0864 C11H11N2O+ 1 187.0866 -0.79
  196.0757 C13H10NO+ 1 196.0757 0.28
  197.0834 C13H11NO+ 1 197.0835 -0.5
  198.1272 C14H16N+ 1 198.1277 -2.76
  208.1121 C15H14N+ 1 208.1121 0.23
  210.0912 C14H12NO+ 1 210.0913 -0.6
  211.0995 C14H13NO+ 1 211.0992 1.43
  224.1067 C15H14NO+ 1 224.107 -1.35
  226.1225 C15H16NO+ 1 226.1226 -0.4
  227.1182 C14H15N2O+ 1 227.1179 1.42
  228.1262 C14H16N2O+ 1 228.1257 2.08
  243.1491 C15H19N2O+ 1 243.1492 -0.33
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  110.06 1505.7 14
  181.1015 1620.3 15
  184.075 2095.6 19
  187.0864 1182.4 11
  196.0757 1769.9 16
  197.0834 3566.9 33
  198.1272 1499.6 14
  208.1121 4677.3 44
  210.0912 4840 45
  211.0995 3572.4 33
  224.1067 3523.8 33
  226.1225 37921.2 356
  227.1182 2476 23
  228.1262 2271.3 21
  243.1491 106166 999
//