ACCESSION: MSBNK-NaToxAq-NA002642
RECORD_TITLE: Huperzin A; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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 55% (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$CHROMATOGRAPHY: RETENTION_TIME 1.536 min
AC$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: splash10-002f-0190000000-935db128bc2ee44e1471
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0601 C6H8NO+ 1 110.06 0.47
134.0963 C9H12N+ 1 134.0964 -1
181.1013 C14H13+ 1 181.1012 0.74
184.0753 C12H10NO+ 1 184.0757 -2.08
187.0867 C11H11N2O+ 1 187.0866 0.85
196.0758 C13H10NO+ 1 196.0757 0.36
197.0835 C13H11NO+ 1 197.0835 -0.11
198.1273 C14H16N+ 1 198.1277 -1.92
208.112 C15H14N+ 1 208.1121 -0.13
210.0912 C14H12NO+ 1 210.0913 -0.75
211.0988 C14H13NO+ 1 211.0992 -1.61
224.1073 C15H14NO+ 1 224.107 1.3
226.1226 C15H16NO+ 1 226.1226 -0.34
227.1184 C14H15N2O+ 1 227.1179 2.43
228.1261 C14H16N2O+ 1 228.1257 1.55
243.1492 C15H19N2O+ 1 243.1492 -0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
110.0601 2924.4 44
134.0963 3903.6 58
181.1013 3319.8 49
184.0753 2275.5 34
187.0867 1603.2 24
196.0758 3336 50
197.0835 4565.8 68
198.1273 1313.9 19
208.112 7639.2 115
210.0912 10340.2 155
211.0988 4806.9 72
224.1073 4593.8 69
226.1226 34408.6 518
227.1184 3922.8 59
228.1261 2915.7 43
243.1492 66345.4 999
//
