ACCESSION: MSBNK-NaToxAq-NA003390
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-01ta-0960000000-2c3e0dc8ea45fd75af0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0599 C6H8NO+ 1 110.06 -0.99
  119.0733 C8H9N+ 1 119.073 2.99
  134.0965 C9H12N+ 1 134.0964 0.57
  153.0694 C12H9+ 1 153.0699 -3.24
  154.0656 C11H8N+ 1 154.0651 3.33
  165.0698 C13H9+ 1 165.0699 -0.31
  166.0781 C13H10+ 1 166.0777 2.26
  168.0808 C12H10N+ 1 168.0808 -0.03
  178.0655 C13H8N+ 1 178.0651 1.9
  181.101 C14H13+ 1 181.1012 -0.94
  182.0599 C12H8NO+ 1 182.06 -0.54
  182.096 C13H12N+ 1 182.0964 -2.09
  187.0866 C11H11N2O+ 1 187.0866 0.29
  191.0723 C14H9N+ 1 191.073 -3.32
  192.0809 C14H10N+ 1 192.0808 0.67
  193.0887 C14H11N+ 1 193.0886 0.42
  196.0757 C13H10NO+ 1 196.0757 -0.02
  197.0832 C13H11NO+ 1 197.0835 -1.42
  208.1116 C15H14N+ 1 208.1121 -2.06
  210.0912 C14H12NO+ 1 210.0913 -0.56
  213.1026 C13H13N2O+ 1 213.1022 1.8
  224.1068 C15H14NO+ 1 224.107 -0.69
  226.1227 C15H16NO+ 1 226.1226 0.12
  227.1178 C14H15N2O+ 1 227.1179 -0.27
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  110.0599 1632.9 99
  119.0733 2260 138
  134.0965 2685.7 164
  153.0694 1132.3 69
  154.0656 1739.7 106
  165.0698 3177.1 194
  166.0781 2016.5 123
  168.0808 3238.3 197
  178.0655 3000.8 183
  181.101 1596.1 97
  182.0599 1197.7 73
  182.096 1274.7 77
  187.0866 3474.5 212
  191.0723 1264.1 77
  192.0809 3634.3 222
  193.0887 3541.2 216
  196.0757 10032.6 612
  197.0832 1836 112
  208.1116 1166.6 71
  210.0912 16354.2 999
  213.1026 1942.2 118
  224.1068 1450.1 88
  226.1227 5999.3 366
  227.1178 8759.4 535
//