ACCESSION: MSBNK-NaToxAq-NA002756
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 45%; 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 2277

CH$NAME: 7-Acetyllycopsamine
CH$NAME: Acetyllycopsamine
CH$NAME: [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₆
CH$EXACT_MASS: 341.1838
CH$SMILES: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O
CH$IUPAC: InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1
CH$LINK: CAS 73544-48-6
CH$LINK: CHEBI 80703
CH$LINK: KEGG C16751
CH$LINK: PUBCHEM CID:156006
CH$LINK: INCHIKEY RKDOFSJTBIDAHX-OFSOMGBPSA-N
CH$LINK: CHEMSPIDER 137407
CH$LINK: COMPTOX DTXSID50223742

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 2.558 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1911
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$SPLASH: splash10-00di-0900000000-ab71cf3714deb7d9aaa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.03
  93.0701 C7H9+ 1 93.0699 2.32
  94.0652 C6H8N+ 1 94.0651 0.7
  95.0732 C6H9N+ 1 95.073 2.68
  103.0539 C8H7+ 1 103.0542 -2.82
  108.0808 C7H10N+ 1 108.0808 0.39
  118.0653 C8H8N+ 1 118.0651 1.49
  119.0731 C8H9N+ 1 119.073 0.97
  120.0808 C8H10N+ 1 120.0808 0.58
  121.0886 C8H11N+ 1 121.0886 0.33
  124.0759 C7H10NO+ 1 124.0757 1.75
  136.0759 C8H10NO+ 1 136.0757 1.43
  138.0914 C8H12NO+ 1 138.0913 0.52
  162.0915 C10H12NO+ 1 162.0913 0.72
  180.102 C10H14NO2+ 1 180.1019 0.69
  181.1098 C10H15NO2+ 1 181.1097 0.44
  198.1126 C10H16NO3+ 1 198.1125 0.69
  252.1597 C14H22NO3+ 1 252.1594 1.01
  342.1914 C17H28NO6+ 1 342.1911 0.91
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  73.0648 1396.1 2
  93.0701 1963.6 4
  94.0652 9772.9 20
  95.0732 1119.3 2
  103.0539 1151.5 2
  108.0808 4022.6 8
  118.0653 1212.9 2
  119.0731 1268 2
  120.0808 468328.4 999
  121.0886 10464.4 22
  124.0759 3263.8 6
  136.0759 5585.5 11
  138.0914 23402.7 49
  162.0915 12826.9 27
  180.102 64113 136
  181.1098 10109 21
  198.1126 45334.7 96
  252.1597 1402.7 2
  342.1914 33317.7 71
//