ACCESSION: MSBNK-NaToxAq-NA003024
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-01ta-0590000000-d06cce3bcc011036827c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0601 C6H8NO+ 1 110.06 0.2
  134.0964 C9H12N+ 1 134.0964 -0.36
  161.0705 C9H9N2O+ 1 161.0709 -2.96
  165.0704 C13H9+ 1 165.0699 2.92
  166.078 C13H10+ 1 166.0777 1.89
  168.081 C12H10N+ 1 168.0808 1.07
  170.0961 C12H12N+ 1 170.0964 -2.18
  181.1009 C14H13+ 1 181.1012 -1.77
  183.1042 C13H13N+ 1 183.1043 -0.39
  184.0757 C12H10NO+ 1 184.0757 0.08
  187.0865 C11H11N2O+ 1 187.0866 -0.3
  192.0813 C14H10N+ 1 192.0808 2.6
  193.0888 C14H11N+ 1 193.0886 0.85
  196.0756 C13H10NO+ 1 196.0757 -0.51
  197.0836 C13H11NO+ 1 197.0835 0.5
  208.1121 C15H14N+ 1 208.1121 -0.12
  210.0913 C14H12NO+ 1 210.0913 -0.08
  211.0991 C14H13NO+ 1 211.0992 -0.23
  212.1068 C14H14NO+ 1 212.107 -1.09
  213.1016 C13H13N2O+ 1 213.1022 -3.23
  224.1069 C15H14NO+ 1 224.107 -0.26
  226.1228 C15H16NO+ 1 226.1226 0.82
  227.1179 C14H15N2O+ 1 227.1179 0.08
  228.1256 C14H16N2O+ 1 228.1257 -0.72
  243.1494 C15H19N2O+ 1 243.1492 0.75
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  110.0601 1910.1 94
  134.0964 6245 307
  161.0705 1382.3 68
  165.0704 1233.9 60
  166.078 2763.3 136
  168.081 2001.3 98
  170.0961 1411 69
  181.1009 2919.8 143
  183.1042 1168.5 57
  184.0757 2750.8 135
  187.0865 3904.1 192
  192.0813 1352.5 66
  193.0888 3962.6 195
  196.0756 9463.7 466
  197.0836 6562.9 323
  208.1121 5716.6 281
  210.0913 20263.6 999
  211.0991 4671.2 230
  212.1068 1745.4 86
  213.1016 1813.9 89
  224.1069 3697 182
  226.1228 15630.9 770
  227.1179 12825.3 632
  228.1256 2095.5 103
  243.1494 5846.9 288
//