ACCESSION: MSBNK-NaToxAq-NA003023
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-01tc-0490000000-1d094bea05a9576cbe51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.06 C6H8NO+ 1 110.06 -0.78
  134.0964 C9H12N+ 1 134.0964 -0.25
  166.0782 C13H10+ 1 166.0777 2.72
  170.0967 C12H12N+ 1 170.0964 1.59
  181.1009 C14H13+ 1 181.1012 -1.26
  183.104 C13H13N+ 1 183.1043 -1.14
  184.0757 C12H10NO+ 1 184.0757 -0.17
  184.1126 C13H14N+ 1 184.1121 2.85
  187.0862 C11H11N2O+ 1 187.0866 -1.93
  193.0885 C14H11N+ 1 193.0886 -0.33
  196.0758 C13H10NO+ 1 196.0757 0.5
  197.0833 C13H11NO+ 1 197.0835 -0.9
  198.0907 C13H12NO+ 1 198.0913 -3.28
  206.0966 C15H12N+ 1 206.0964 0.78
  208.1117 C15H14N+ 1 208.1121 -1.95
  210.0913 C14H12NO+ 1 210.0913 -0.23
  211.0991 C14H13NO+ 1 211.0992 -0.3
  212.1067 C14H14NO+ 1 212.107 -1.38
  213.1014 C13H13N2O+ 1 213.1022 -3.8
  224.1071 C15H14NO+ 1 224.107 0.56
  226.1226 C15H16NO+ 1 226.1226 -0.06
  227.1178 C14H15N2O+ 1 227.1179 -0.45
  228.1252 C14H16N2O+ 1 228.1257 -2.33
  243.1494 C15H19N2O+ 1 243.1492 0.75
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  110.06 3367.2 152
  134.0964 6535.9 296
  166.0782 3067.3 139
  170.0967 1351.8 61
  181.1009 4902.8 222
  183.104 1518.4 68
  184.0757 2599.2 118
  184.1126 1747.6 79
  187.0862 2776.5 126
  193.0885 5464.9 248
  196.0758 8933.3 405
  197.0833 5778 262
  198.0907 1914.1 86
  206.0966 1320.7 59
  208.1117 6518 296
  210.0913 18023.5 818
  211.0991 5787.4 262
  212.1067 2339.6 106
  213.1014 2892.1 131
  224.1071 5098.9 231
  226.1226 21994.6 999
  227.1178 10664.7 484
  228.1252 3030.7 137
  243.1494 14062.3 638
//