ACCESSION: MSBNK-NaToxAq-NA003022
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-01tc-0390000000-e2dbc6ac9bc9dfa61872
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.06 C6H8NO+ 1 110.06 -0.22
  134.0963 C9H12N+ 1 134.0964 -0.7
  166.0778 C13H10+ 1 166.0777 0.33
  180.0802 C13H10N+ 1 180.0808 -3.21
  181.1012 C14H13+ 1 181.1012 0
  183.1042 C13H13N+ 1 183.1043 -0.39
  184.0761 C12H10NO+ 1 184.0757 2.15
  187.0865 C11H11N2O+ 1 187.0866 -0.46
  193.0885 C14H11N+ 1 193.0886 -0.65
  196.0758 C13H10NO+ 1 196.0757 0.35
  197.0839 C13H11NO+ 1 197.0835 1.73
  198.0916 C13H12NO+ 1 198.0913 1.34
  198.1271 C14H16N+ 1 198.1277 -3.17
  208.1122 C15H14N+ 1 208.1121 0.62
  210.0914 C14H12NO+ 1 210.0913 0.06
  211.099 C14H13NO+ 1 211.0992 -0.59
  212.1071 C14H14NO+ 1 212.107 0.49
  213.1018 C13H13N2O+ 1 213.1022 -2.29
  224.107 C15H14NO+ 1 224.107 0.22
  226.1227 C15H16NO+ 1 226.1226 0.34
  227.1181 C14H15N2O+ 1 227.1179 0.76
  228.1254 C14H16N2O+ 1 228.1257 -1.46
  243.1493 C15H19N2O+ 1 243.1492 0.25
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  110.06 3874.6 122
  134.0963 5570.2 175
  166.0778 1347.3 42
  180.0802 1456.5 45
  181.1012 4537.3 143
  183.1042 1523.6 48
  184.0761 3161.2 99
  187.0865 2647.8 83
  193.0885 3666 115
  196.0758 9747.4 307
  197.0839 5888.3 185
  198.0916 1678.7 52
  198.1271 1517.3 47
  208.1122 7515.1 237
  210.0914 18279.3 576
  211.099 7797.4 246
  212.1071 2517.2 79
  213.1018 1965.1 62
  224.107 3910.9 123
  226.1227 31658.7 999
  227.1181 8725.7 275
  228.1254 4030.8 127
  243.1493 26687.1 842
//