ACCESSION: MSBNK-NaToxAq-NA002758
RECORD_TITLE: 7-Acetyllycopsamine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 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$SPLASH: splash10-00di-0900000000-b5e583c1a0bde25845aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0646 C4H9O+ 1 73.0648 -2.27
  80.0494 C5H6N+ 1 80.0495 -0.99
  91.0544 C7H7+ 1 91.0542 1.66
  93.0699 C7H9+ 1 93.0699 0.43
  94.0652 C6H8N+ 1 94.0651 0.29
  95.0729 C6H9N+ 1 95.073 -0.21
  103.0542 C8H7+ 1 103.0542 -0.45
  108.0808 C7H10N+ 1 108.0808 0.46
  118.0651 C8H8N+ 1 118.0651 -0.06
  119.0731 C8H9N+ 1 119.073 1.61
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0886 C8H11N+ 1 121.0886 0.08
  124.0758 C7H10NO+ 1 124.0757 0.89
  128.0704 C6H10NO2+ 1 128.0706 -1.51
  136.0757 C8H10NO+ 1 136.0757 -0.14
  138.0914 C8H12NO+ 1 138.0913 0.52
  162.0914 C10H12NO+ 1 162.0913 0.44
  180.102 C10H14NO2+ 1 180.1019 0.44
  181.1097 C10H15NO2+ 1 181.1097 -0.4
  198.1125 C10H16NO3+ 1 198.1125 0.3
  342.1921 C17H28NO6+ 1 342.1911 2.87
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  73.0646 1704.4 4
  80.0494 1774.3 4
  91.0544 1859.2 4
  93.0699 7194.9 17
  94.0652 19211.6 46
  95.0729 1372.8 3
  103.0542 3940.9 9
  108.0808 6209.2 15
  118.0651 2567.2 6
  119.0731 3178.5 7
  120.0808 408469.3 999
  121.0886 21203.7 51
  124.0758 2489 6
  128.0704 2868.6 7
  136.0757 4539 11
  138.0914 21851.1 53
  162.0914 9504.9 23
  180.102 12273.2 30
  181.1097 6763.7 16
  198.1125 59233.2 144
  342.1921 1335.5 3
//