ACCESSION: MSBNK-NaToxAq-NA003021
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 1.529 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$SPLASH: splash10-002f-0290000000-0ca0fc427e9dce7df3fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.06 C6H8NO+ 1 110.06 -0.15
  134.0965 C9H12N+ 1 134.0964 0.55
  161.0708 C9H9N2O+ 1 161.0709 -1.07
  181.1015 C14H13+ 1 181.1012 2.02
  184.0756 C12H10NO+ 1 184.0757 -0.33
  184.1122 C13H14N+ 1 184.1121 0.78
  193.0884 C14H11N+ 1 193.0886 -1.2
  196.0755 C13H10NO+ 1 196.0757 -0.98
  197.0837 C13H11NO+ 1 197.0835 0.81
  198.0915 C13H12NO+ 1 198.0913 0.96
  208.1122 C15H14N+ 1 208.1121 0.54
  209.0957 C15H13O+ 1 209.0961 -1.99
  210.0913 C14H12NO+ 1 210.0913 -0.37
  211.0991 C14H13NO+ 1 211.0992 -0.37
  213.1028 C13H13N2O+ 1 213.1022 2.43
  224.1071 C15H14NO+ 1 224.107 0.29
  226.1226 C15H16NO+ 1 226.1226 -0.06
  227.1181 C14H15N2O+ 1 227.1179 0.82
  228.1256 C14H16N2O+ 1 228.1257 -0.65
  243.1493 C15H19N2O+ 1 243.1492 0.25
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  110.06 3191.1 67
  134.0965 4865.7 102
  161.0708 1337.9 28
  181.1015 3680.3 77
  184.0756 3739 78
  184.1122 1362 28
  193.0884 1829.9 38
  196.0755 5325.9 111
  197.0837 6178.6 129
  198.0915 2357.5 49
  208.1122 7533.7 158
  209.0957 1129.1 23
  210.0913 14515 304
  211.0991 7610.3 159
  213.1028 1808.4 37
  224.1071 5418.5 113
  226.1226 34832.3 731
  227.1181 6713 140
  228.1256 3590.2 75
  243.1493 47571.8 999
//