MassBank Record: NA000606



 Heliotrine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000606
RECORD_TITLE: Heliotrine; LC-ESI-ITFT; MS2; CE: 70%; 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 140

CH$NAME: Heliotrine CH$NAME: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H27NO5 CH$EXACT_MASS: 313.1889 CH$SMILES: CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12 CH$IUPAC: InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1 CH$LINK: CAS 303-33-3 CH$LINK: CHEBI 5643 CH$LINK: KEGG C10324 CH$LINK: PUBCHEM CID:906426 CH$LINK: INCHIKEY LMFKRLGHEKVMNT-UJDVCPFMSA-N CH$LINK: CHEMSPIDER 792587
AC$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 70 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0395 MS$FOCUSED_ION: PRECURSOR_M/Z 314.1962 MS$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: splash10-0a4r-2900000000-680cdef7ff21db9b271f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 82.0651 C5H8N+ 1 82.0651 -0.45 94.0651 C6H8N+ 1 94.0651 0.02 95.0728 C6H9N+ 1 95.073 -1.53 96.0806 C6H10N+ 1 96.0808 -1.7 108.0809 C7H10N+ 1 108.0808 1.14 120.0808 C8H10N+ 1 120.0808 -0.02 138.0913 C8H12NO+ 1 138.0913 -0.21 156.1019 C8H14NO2+ 1 156.1019 0.05 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 82.0651 2937.4 178 94.0651 5806.4 351 95.0728 1279.6 77 96.0806 2575.1 156 108.0809 3679.5 223 120.0808 7340.6 444 138.0913 12005.5 727 156.1019 16482 999 //