ACCESSION: MSBNK-NaToxAq-NA003392
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-02dl-0930000000-f66fdef325cb2b6967aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -2.02
  110.06 C6H8NO+ 1 110.06 -0.22
  118.0647 C8H8N+ 1 118.0651 -3.59
  119.073 C8H9N+ 1 119.073 0.17
  134.0964 C9H12N+ 1 134.0964 -0.46
  154.0646 C11H8N+ 1 154.0651 -3.31
  165.0698 C13H9+ 1 165.0699 -0.41
  166.0776 C13H10+ 1 166.0777 -0.87
  167.0731 C12H9N+ 1 167.073 0.7
  168.0809 C12H10N+ 1 168.0808 0.69
  178.0653 C13H8N+ 1 178.0651 0.87
  181.1007 C14H13+ 1 181.1012 -2.37
  182.0967 C13H12N+ 1 182.0964 1.59
  187.0865 C11H11N2O+ 1 187.0866 -0.36
  191.073 C14H9N+ 1 191.073 0.44
  192.0807 C14H10N+ 1 192.0808 -0.37
  193.0885 C14H11N+ 1 193.0886 -0.76
  196.0756 C13H10NO+ 1 196.0757 -0.33
  197.0838 C13H11NO+ 1 197.0835 1.36
  208.1124 C15H14N+ 1 208.1121 1.46
  210.0913 C14H12NO+ 1 210.0913 -0.13
  226.1226 C15H16NO+ 1 226.1226 -0.35
  227.118 C14H15N2O+ 1 227.1179 0.67
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  92.0493 1148.5 99
  110.06 1254.1 109
  118.0647 1155.3 100
  119.073 3284.5 285
  134.0964 1438.1 125
  154.0646 2605.9 226
  165.0698 4438.3 386
  166.0776 2657.2 231
  167.0731 1302.2 113
  168.0809 3952.5 343
  178.0653 3923.1 341
  181.1007 1057 91
  182.0967 1835.4 159
  187.0865 1842.7 160
  191.073 1385 120
  192.0807 5890.3 512
  193.0885 3298.5 286
  196.0756 6043.3 525
  197.0838 1309.3 113
  208.1124 1537.8 133
  210.0913 11482.6 999
  226.1226 3389.2 294
  227.118 5137.7 446
//