ACCESSION: MSBNK-NaToxAq-NA003389
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 1.533 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$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$SPLASH: splash10-03fs-0980000000-8402f579610238c969ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0601 C6H8NO+ 1 110.06 0.75
  119.0728 C8H9N+ 1 119.073 -1.43
  134.096 C9H12N+ 1 134.0964 -3.08
  165.0696 C13H9+ 1 165.0699 -1.88
  166.0774 C13H10+ 1 166.0777 -1.79
  168.0811 C12H10N+ 1 168.0808 1.78
  181.1013 C14H13+ 1 181.1012 0.75
  182.0601 C12H8NO+ 1 182.06 0.55
  187.086 C11H11N2O+ 1 187.0866 -3.3
  191.0724 C14H9N+ 1 191.073 -3.08
  192.08 C14H10N+ 1 192.0808 -4.18
  193.0888 C14H11N+ 1 193.0886 1.29
  196.0755 C13H10NO+ 1 196.0757 -1.03
  197.0836 C13H11NO+ 1 197.0835 0.67
  208.1116 C15H14N+ 1 208.1121 -2.43
  210.0913 C14H12NO+ 1 210.0913 -0.27
  213.1017 C13H13N2O+ 1 213.1022 -2.5
  224.1068 C15H14NO+ 1 224.107 -0.96
  226.1224 C15H16NO+ 1 226.1226 -1.1
  227.118 C14H15N2O+ 1 227.1179 0.33
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  110.0601 1860 120
  119.0728 1583.8 102
  134.096 4566.8 296
  165.0696 2272 147
  166.0774 1886.7 122
  168.0811 1950.2 126
  181.1013 1847.3 119
  182.0601 1869 121
  187.086 2876.4 186
  191.0724 1419.6 92
  192.08 3036.9 196
  193.0888 3648.6 236
  196.0755 10430.5 676
  197.0836 2276.8 147
  208.1116 2603.4 168
  210.0913 15403.5 999
  213.1017 3097.9 200
  224.1068 1749.8 113
  226.1224 7126.8 462
  227.118 10099.1 654
//