ACCESSION: MSBNK-NaToxAq-NA003391
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0404-0940000000-71f9d778684147e06e52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 1 92.0495 -0.2
  110.06 C6H8NO+ 1 110.06 -0.57
  119.0731 C8H9N+ 1 119.073 1.58
  134.0961 C9H12N+ 1 134.0964 -2.62
  153.0698 C12H9+ 1 153.0699 -0.55
  154.0653 C11H8N+ 1 154.0651 0.85
  165.0699 C13H9+ 1 165.0699 -0.13
  166.0775 C13H10+ 1 166.0777 -1.33
  167.073 C12H9N+ 1 167.073 0.24
  168.0809 C12H10N+ 1 168.0808 0.69
  178.0651 C13H8N+ 1 178.0651 0.01
  181.1013 C14H13+ 1 181.1012 0.83
  182.06 C12H8NO+ 1 182.06 -0.2
  182.096 C13H12N+ 1 182.0964 -2.09
  187.0871 C11H11N2O+ 1 187.0866 2.57
  192.0805 C14H10N+ 1 192.0808 -1.48
  193.0886 C14H11N+ 1 193.0886 0.11
  196.0758 C13H10NO+ 1 196.0757 0.68
  197.0829 C13H11NO+ 1 197.0835 -3.28
  208.1119 C15H14N+ 1 208.1121 -0.89
  210.0912 C14H12NO+ 1 210.0913 -0.85
  226.1227 C15H16NO+ 1 226.1226 0.32
  227.1179 C14H15N2O+ 1 227.1179 -0.07
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  92.0495 2558.8 175
  110.06 1323.5 90
  119.0731 1571.6 107
  134.0961 3072.7 211
  153.0698 1431.7 98
  154.0653 1651.6 113
  165.0699 4939.7 339
  166.0775 3150.6 216
  167.073 1319.3 90
  168.0809 2402.3 164
  178.0651 3388 232
  181.1013 1395.1 95
  182.06 1530.8 105
  182.096 1781.8 122
  187.0871 1437.2 98
  192.0805 4709.4 323
  193.0886 3294.7 226
  196.0758 7617.3 523
  197.0829 1954 134
  208.1119 1788.4 122
  210.0912 14545.5 999
  226.1227 3628.1 249
  227.1179 5839.8 401
//