ACCESSION: MSBNK-NaToxAq-NA003136
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.568 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-00di-1900000000-fc05fc37d85bebac7cca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0415 C4H5N+ 1 67.0417 -2.07
  68.0495 C4H6N+ 1 68.0495 1
  73.0646 C4H9O+ 1 73.0648 -2.64
  77.0386 C6H5+ 1 77.0386 0.47
  79.0543 C6H7+ 1 79.0542 0.5
  80.0495 C5H6N+ 1 80.0495 0.03
  81.0697 C6H9+ 1 81.0699 -2.21
  82.0653 C5H8N+ 1 82.0651 1.81
  86.0602 C4H8NO+ 1 86.06 1.46
  91.0542 C7H7+ 1 91.0542 -0.05
  92.0495 C6H6N+ 1 92.0495 0.55
  93.0574 C6H7N+ 1 93.0573 1.18
  93.0699 C7H9+ 1 93.0699 0.41
  94.0651 C6H8N+ 1 94.0651 0.17
  95.0729 C6H9N+ 1 95.073 -0.24
  96.0809 C6H10N+ 1 96.0808 1.34
  103.0542 C8H7+ 1 103.0542 -0.02
  105.0573 C7H7N+ 1 105.0573 0.45
  106.0652 C7H8N+ 1 106.0651 0.89
  108.0808 C7H10N+ 1 108.0808 -0.11
  109.0648 C7H9O+ 1 109.0648 0.02
  110.0602 C6H8NO+ 1 110.06 1.44
  110.0966 C7H12N+ 1 110.0964 1.71
  112.0755 C6H10NO+ 1 112.0757 -1.36
  118.0652 C8H8N+ 1 118.0651 0.5
  119.0731 C8H9N+ 1 119.073 1.47
  120.0808 C8H10N+ 1 120.0808 0.26
  121.0886 C8H11N+ 1 121.0886 0.27
  128.0705 C6H10NO2+ 1 128.0706 -0.71
  136.0751 C8H10NO+ 1 136.0757 -4.44
  138.0914 C8H12NO+ 1 138.0913 0.59
  156.1014 C8H14NO2+ 1 156.1019 -2.98
  162.0916 C10H12NO+ 1 162.0913 1.46
  180.1027 C10H14NO2+ 1 180.1019 4.27
  181.1096 C10H15NO2+ 1 181.1097 -0.97
  198.1125 C10H16NO3+ 1 198.1125 0.28
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  67.0415 1530 4
  68.0495 1785.4 5
  73.0646 1413.8 4
  77.0386 2857.8 8
  79.0543 4916.5 15
  80.0495 9824.3 30
  81.0697 1802.1 5
  82.0653 2056.1 6
  86.0602 1884 5
  91.0542 7767.6 24
  92.0495 2786.9 8
  93.0574 1507.5 4
  93.0699 14586 45
  94.0651 32470.5 100
  95.0729 7011.5 21
  96.0809 3502.1 10
  103.0542 10024.5 31
  105.0573 5992.3 18
  106.0652 1935.1 6
  108.0808 12328.8 38
  109.0648 1320.1 4
  110.0602 1502.9 4
  110.0966 1512.3 4
  112.0755 2872.7 8
  118.0652 8780.3 27
  119.0731 9105.6 28
  120.0808 322008.8 999
  121.0886 27171.8 84
  128.0705 5406.2 16
  136.0751 1207.4 3
  138.0914 25172.9 78
  156.1014 1102.4 3
  162.0916 2779.9 8
  180.1027 1796.6 5
  181.1096 1383.8 4
  198.1125 43613.9 135
//