ACCESSION: MSBNK-NaToxAq-NA003393
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-02vi-0930000000-82b3624b70f9014c92a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0653 C8H8N+ 1 118.0651 1.65
  119.0731 C8H9N+ 1 119.073 1.19
  134.0965 C9H12N+ 1 134.0964 0.79
  154.0655 C11H8N+ 1 154.0651 2.34
  165.07 C13H9+ 1 165.0699 0.7
  166.0778 C13H10+ 1 166.0777 0.88
  167.0726 C12H9N+ 1 167.073 -1.95
  168.0806 C12H10N+ 1 168.0808 -1.12
  178.0653 C13H8N+ 1 178.0651 1.21
  181.101 C14H13+ 1 181.1012 -1.11
  182.096 C13H12N+ 1 182.0964 -2.09
  187.0867 C11H11N2O+ 1 187.0866 0.53
  191.0725 C14H9N+ 1 191.073 -2.6
  192.0806 C14H10N+ 1 192.0808 -0.76
  193.0888 C14H11N+ 1 193.0886 1.13
  196.0757 C13H10NO+ 1 196.0757 -0.02
  208.1114 C15H14N+ 1 208.1121 -3.23
  210.0914 C14H12NO+ 1 210.0913 0.09
  226.1226 C15H16NO+ 1 226.1226 -0.02
  227.1179 C14H15N2O+ 1 227.1179 0.26
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  118.0653 1190.9 126
  119.0731 2023.9 215
  134.0965 1781.7 189
  154.0655 3077.2 327
  165.07 4636.8 492
  166.0778 2552.7 271
  167.0726 2531.6 269
  168.0806 3020.6 321
  178.0653 3944.3 419
  181.101 1901.4 202
  182.096 1324.5 140
  187.0867 1363.3 144
  191.0725 1808 192
  192.0806 5548.6 589
  193.0888 1486.5 157
  196.0757 5847.6 621
  208.1114 1263.6 134
  210.0914 9400.5 999
  226.1226 2482.8 263
  227.1179 3277 348
//