ACCESSION: MSBNK-NaToxAq-NA003501
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-00dl-6900000000-2a0620ad5f10faf4a27b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.2
  67.0416 C4H5N+ 1 67.0417 -0.43
  67.0542 C5H7+ 1 67.0542 -0.58
  68.0494 C4H6N+ 1 68.0495 -0.42
  77.0386 C6H5+ 1 77.0386 0.12
  79.0543 C6H7+ 1 79.0542 0.81
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.07 C6H9+ 1 81.0699 1.45
  82.0651 C5H8N+ 1 82.0651 -0.82
  86.0601 C4H8NO+ 1 86.06 0.57
  91.0542 C7H7+ 1 91.0542 0.13
  92.0495 C6H6N+ 1 92.0495 0.13
  93.0574 C6H7N+ 1 93.0573 0.69
  93.0699 C7H9+ 1 93.0699 0.17
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.0729 C6H9N+ 1 95.073 -0.46
  96.0808 C6H10N+ 1 96.0808 0.66
  103.0542 C8H7+ 1 103.0542 -0.4
  104.0491 C7H6N+ 1 104.0495 -3.15
  105.0573 C7H7N+ 1 105.0573 -0.21
  106.0651 C7H8N+ 1 106.0651 -0.06
  108.0808 C7H10N+ 1 108.0808 0.17
  110.06 C6H8NO+ 1 110.06 -0.71
  110.0966 C7H12N+ 1 110.0964 1.64
  112.0754 C6H10NO+ 1 112.0757 -2.18
  118.0651 C8H8N+ 1 118.0651 0.16
  119.073 C8H9N+ 1 119.073 0.55
  120.0808 C8H10N+ 1 120.0808 -0.01
  121.0884 C8H11N+ 1 121.0886 -1.33
  128.0707 C6H10NO2+ 1 128.0706 0.48
  138.0914 C8H12NO+ 1 138.0913 0.17
  198.1129 C10H16NO3+ 1 198.1125 2.06
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0385 2026.8 16
  67.0416 2331.5 18
  67.0542 4619.3 37
  68.0494 3563.3 28
  77.0386 8606.9 69
  79.0543 5127.5 41
  80.0495 20163.4 163
  81.07 2166.6 17
  82.0651 3808.8 30
  86.0601 4569.4 36
  91.0542 16680.3 135
  92.0495 10511.6 85
  93.0574 5500.2 44
  93.0699 15302.2 123
  94.0651 35699 288
  95.0729 5648.1 45
  96.0808 4790.9 38
  103.0542 12661.4 102
  104.0491 1327.7 10
  105.0573 11120.1 90
  106.0651 2563.3 20
  108.0808 12376.8 100
  110.06 2480.1 20
  110.0966 2433.7 19
  112.0754 2953 23
  118.0651 15677.6 126
  119.073 7227 58
  120.0808 123414.2 999
  121.0884 6253.5 50
  128.0707 2724.8 22
  138.0914 10440 84
  198.1129 4655 37
//