MassBank Record: NA000355



 Angustifoline; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000355
RECORD_TITLE: Angustifoline; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: , Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 40

CH$NAME: Angustifoline CH$NAME: (2R,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.0^{2,7}]tridecan-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H22N2O CH$EXACT_MASS: 234.1732 CH$SMILES: C=CC[C@@H]1NCC2CC1CN1[C@@H]2CCCC1=O CH$IUPAC: InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10?,11?,12-,13+/m0/s1 CH$LINK: CAS 550-43-6 CH$LINK: CHEBI 2724 CH$LINK: KEGG C10751 CH$LINK: PUBCHEM CID:102004777 CH$LINK: INCHIKEY VTIPIBIDDZPDAV-IFWUJCSASA-N CH$LINK: CHEMSPIDER 24536360
AC$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 85 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 130.065 MS$FOCUSED_ION: PRECURSOR_M/Z 235.1805 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.11.0
PK$SPLASH: splash10-03di-2900000000-df008e7f2e7983bd9cd8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 0.64 98.0965 C6H12N+ 1 98.0964 0.76 112.0755 C6H10NO+ 1 112.0757 -1.31 193.1344 C11H17N2O+ 1 193.1335 4.31 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 70.0652 1340.5 157 98.0965 1408.1 165 112.0755 8477.7 999 193.1344 1953.2 230 //

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