ACCESSION: MSBNK-NaToxAq-NA003503
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 2.569 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$SPLASH: splash10-00dl-9800000000-9aabb7e80d4ad3efa443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.5
  67.0417 C4H5N+ 1 67.0417 0.71
  67.0541 C5H7+ 1 67.0542 -1.15
  68.0494 C4H6N+ 1 68.0495 -1.2
  77.0386 C6H5+ 1 77.0386 0.12
  79.0542 C6H7+ 1 79.0542 -0.54
  80.0495 C5H6N+ 1 80.0495 0.03
  81.0699 C6H9+ 1 81.0699 0.79
  82.0651 C5H8N+ 1 82.0651 -0.08
  86.0602 C4H8NO+ 1 86.06 1.55
  91.0542 C7H7+ 1 91.0542 0.13
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0573 C6H7N+ 1 93.0573 -0.37
  93.0698 C7H9+ 1 93.0699 -0.65
  94.0651 C6H8N+ 1 94.0651 -0.22
  95.073 C6H9N+ 1 95.073 0.99
  96.0807 C6H10N+ 1 96.0808 -1.16
  103.0542 C8H7+ 1 103.0542 -0.11
  104.0496 C7H6N+ 1 104.0495 1.1
  105.0573 C7H7N+ 1 105.0573 -0.36
  106.0651 C7H8N+ 1 106.0651 0.16
  108.0807 C7H10N+ 1 108.0808 -0.53
  110.0602 C6H8NO+ 1 110.06 1.03
  110.0963 C7H12N+ 1 110.0964 -1.41
  112.0752 C6H10NO+ 1 112.0757 -4.22
  118.0651 C8H8N+ 1 118.0651 -0.1
  119.073 C8H9N+ 1 119.073 0.55
  120.0808 C8H10N+ 1 120.0808 0.05
  138.0913 C8H12NO+ 1 138.0913 -0.27
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0385 2971.3 42
  67.0417 3433 48
  67.0541 4537.7 64
  68.0494 5259.9 74
  77.0386 9205.1 130
  79.0542 4051.7 57
  80.0495 21226.7 300
  81.0699 2526.4 35
  82.0651 3933.2 55
  86.0602 3688.1 52
  91.0542 14304 202
  92.0494 8689.7 123
  93.0573 5033 71
  93.0698 10217.3 144
  94.0651 32279.9 457
  95.073 3552.7 50
  96.0807 2695.9 38
  103.0542 6995.5 99
  104.0496 1812.6 25
  105.0573 9131.9 129
  106.0651 2205.6 31
  108.0807 7452.7 105
  110.0602 3542.8 50
  110.0963 1230.8 17
  112.0752 1508.7 21
  118.0651 12203.7 172
  119.073 5080.6 71
  120.0808 70548.4 999
  138.0913 5191.9 73
//