ACCESSION: MSBNK-NaToxAq-NA000608
RECORD_TITLE: Heliotrine; LC-ESI-ITFT; MS2; CE: 80%; 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$LINK: CHEMSPIDER 792587
CH$LINK: COMPTOX DTXSID3075381

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0a4u-5900000000-f8bc70b2b571c8009dcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0651 C5H8N+ 1 82.0651 -0.26
  94.0652 C6H8N+ 1 94.0651 0.67
  95.0729 C6H9N+ 1 95.073 -0.97
  96.0808 C6H10N+ 1 96.0808 0.6
  108.0807 C7H10N+ 1 108.0808 -0.55
  120.081 C8H10N+ 1 120.0808 1.95
  138.0911 C8H12NO+ 1 138.0913 -1.53
  156.1019 C8H14NO2+ 1 156.1019 0.15
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  82.0651 2022.1 359
  94.0652 4269.3 759
  95.0729 1526.1 271
  96.0808 1548 275
  108.0807 2215.2 394
  120.081 3460 615
  138.0911 4874.9 867
  156.1019 5616.1 999
//