ACCESSION: MSBNK-NaToxAq-NA003134
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-00di-0900000000-fa5c3e1c0d2526ec4f83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.02
  73.0648 C4H9O+ 1 73.0648 -0.45
  79.0542 C6H7+ 1 79.0542 -0.17
  80.0494 C5H6N+ 1 80.0495 -0.55
  82.0653 C5H8N+ 1 82.0651 2.55
  86.0601 C4H8NO+ 1 86.06 0.93
  91.0543 C7H7+ 1 91.0542 1.12
  92.0497 C6H6N+ 1 92.0495 2.13
  93.0699 C7H9+ 1 93.0699 0.41
  94.0651 C6H8N+ 1 94.0651 0.17
  95.073 C6H9N+ 1 95.073 0.32
  103.0542 C8H7+ 1 103.0542 -0.32
  105.0572 C7H7N+ 1 105.0573 -1.29
  106.0651 C7H8N+ 1 106.0651 0.09
  108.0808 C7H10N+ 1 108.0808 -0.11
  112.0759 C6H10NO+ 1 112.0757 1.5
  118.0652 C8H8N+ 1 118.0651 0.83
  119.073 C8H9N+ 1 119.073 0.44
  120.0808 C8H10N+ 1 120.0808 0.26
  121.0886 C8H11N+ 1 121.0886 -0.05
  124.0761 C7H10NO+ 1 124.0757 2.94
  128.0706 C6H10NO2+ 1 128.0706 0.12
  136.0759 C8H10NO+ 1 136.0757 1.39
  138.0914 C8H12NO+ 1 138.0913 0.26
  162.0913 C10H12NO+ 1 162.0913 -0.32
  180.1021 C10H14NO2+ 1 180.1019 1.3
  181.11 C10H15NO2+ 1 181.1097 1.64
  198.1125 C10H16NO3+ 1 198.1125 0.28
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  67.0416 931.8 2
  73.0648 2865.3 6
  79.0542 2659.1 6
  80.0494 3409.2 7
  82.0653 2010 4
  86.0601 1068.8 2
  91.0543 4679.8 10
  92.0497 1997.4 4
  93.0699 10261.6 23
  94.0651 26895.5 62
  95.073 4410 10
  103.0542 6293.3 14
  105.0572 3165.4 7
  106.0651 1494.7 3
  108.0808 9241.9 21
  112.0759 2118.4 4
  118.0652 5816.2 13
  119.073 6262 14
  120.0808 432474.3 999
  121.0886 26241.6 60
  124.0761 1331 3
  128.0706 2885.1 6
  136.0759 5016.4 11
  138.0914 27233.9 62
  162.0913 5707.9 13
  180.1021 7948.8 18
  181.11 6405.1 14
  198.1125 66448.5 153
//