ACCESSION: MSBNK-NaToxAq-NA002913
RECORD_TITLE: Heliotrine; 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 2319

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: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 1.863 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0014
MS$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 2.14.1

PK$SPLASH: splash10-052r-1900000000-95bf433a0203752b96aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.92
  81.07 C6H9+ 1 81.0699 1.71
  82.0651 C5H8N+ 1 82.0651 0.14
  94.0651 C6H8N+ 1 94.0651 0.21
  95.073 C6H9N+ 1 95.073 0.43
  96.0808 C6H10N+ 1 96.0808 0.18
  108.0807 C7H10N+ 1 108.0808 -0.31
  109.0648 C7H9O+ 1 109.0648 0.03
  110.06 C6H8NO+ 1 110.06 -0.57
  120.0808 C8H10N+ 1 120.0808 0.08
  138.0913 C8H12NO+ 1 138.0913 -0.03
  139.0991 C8H13NO+ 1 139.0992 -0.36
  156.1019 C8H14NO2+ 1 156.1019 0.26
  314.1968 C16H28NO5+ 1 314.1962 1.98
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  80.0495 2595.1 6
  81.07 2106.9 5
  82.0651 20124.5 49
  94.0651 55430 135
  95.073 7244.4 17
  96.0808 47053.7 115
  108.0807 14012.6 34
  109.0648 1877.1 4
  110.06 5931 14
  120.0808 72019.3 176
  138.0913 407704.3 999
  139.0991 16439.1 40
  156.1019 253540.4 621
  314.1968 6891.7 16
//