ACCESSION: MSBNK-NaToxAq-NA003025
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-03fr-0690000000-b8dbdfa5ba3c54cceba4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0603 C6H8NO+ 1 110.06 2.41
  134.0966 C9H12N+ 1 134.0964 1.12
  161.0707 C9H9N2O+ 1 161.0709 -1.45
  165.0698 C13H9+ 1 165.0699 -0.31
  166.0776 C13H10+ 1 166.0777 -0.4
  168.0807 C12H10N+ 1 168.0808 -0.48
  170.0965 C12H12N+ 1 170.0964 0.61
  180.0808 C13H10N+ 1 180.0808 0.35
  181.1012 C14H13+ 1 181.1012 0.25
  183.1045 C13H13N+ 1 183.1043 1.36
  184.0762 C12H10NO+ 1 184.0757 2.65
  187.0862 C11H11N2O+ 1 187.0866 -2.09
  192.0811 C14H10N+ 1 192.0808 1.57
  193.0886 C14H11N+ 1 193.0886 -0.25
  196.0758 C13H10NO+ 1 196.0757 0.5
  197.0836 C13H11NO+ 1 197.0835 0.42
  198.1273 C14H16N+ 1 198.1277 -2.4
  206.0963 C15H12N+ 1 206.0964 -0.85
  208.112 C15H14N+ 1 208.1121 -0.56
  209.0954 C15H13O+ 1 209.0961 -3.23
  210.0914 C14H12NO+ 1 210.0913 0.14
  211.0989 C14H13NO+ 1 211.0992 -1.17
  213.1023 C13H13N2O+ 1 213.1022 0.28
  224.107 C15H14NO+ 1 224.107 0.15
  226.1227 C15H16NO+ 1 226.1226 0.28
  227.118 C14H15N2O+ 1 227.1179 0.35
  243.1491 C15H19N2O+ 1 243.1492 -0.5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  110.0603 2313.2 110
  134.0966 5843.7 279
  161.0707 1624.9 77
  165.0698 1567.6 75
  166.0776 3027.5 144
  168.0807 2190.1 104
  170.0965 1102.9 52
  180.0808 1113 53
  181.1012 3461.9 165
  183.1045 1521.5 72
  184.0762 2748.6 131
  187.0862 2499.5 119
  192.0811 1752.3 83
  193.0886 5410.1 258
  196.0758 9856.5 471
  197.0836 4090 195
  198.1273 1139.2 54
  206.0963 2311.7 110
  208.112 4877.1 233
  209.0954 1176 56
  210.0914 20879.1 999
  211.0989 3862.8 184
  213.1023 3902.5 186
  224.107 2265.3 108
  226.1227 12455.4 595
  227.118 11255 538
  243.1491 3651.7 174
//