ACCESSION: MSBNK-NaToxAq-NA003500
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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-5900000000-0780a314ab6f347897f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.2
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 1 67.0542 -0.35
68.0495 C4H6N+ 1 68.0495 0.14
73.0645 C4H9O+ 1 73.0648 -4.12
77.0386 C6H5+ 1 77.0386 0.41
79.0543 C6H7+ 1 79.0542 0.71
80.0495 C5H6N+ 1 80.0495 0.6
81.0699 C6H9+ 1 81.0699 0.88
82.0652 C5H8N+ 1 82.0651 0.85
86.06 C4H8NO+ 1 86.06 -0.58
91.0543 C7H7+ 1 91.0542 0.3
92.0495 C6H6N+ 1 92.0495 0.55
93.0573 C6H7N+ 1 93.0573 0.36
93.0699 C7H9+ 1 93.0699 0.25
94.0652 C6H8N+ 1 94.0651 0.27
95.073 C6H9N+ 1 95.073 0.42
96.0807 C6H10N+ 1 96.0808 -0.61
103.0542 C8H7+ 1 103.0542 -0.18
105.0573 C7H7N+ 1 105.0573 0.15
106.065 C7H8N+ 1 106.0651 -1.14
108.0808 C7H10N+ 1 108.0808 0.17
110.0601 C6H8NO+ 1 110.06 0.47
110.0965 C7H12N+ 1 110.0964 0.88
112.0756 C6H10NO+ 1 112.0757 -0.95
118.0652 C8H8N+ 1 118.0651 0.68
119.073 C8H9N+ 1 119.073 0.23
120.0808 C8H10N+ 1 120.0808 0.43
121.0886 C8H11N+ 1 121.0886 0.06
128.0708 C6H10NO2+ 1 128.0706 1.31
138.0913 C8H12NO+ 1 138.0913 0.06
156.1021 C8H14NO2+ 1 156.1019 0.95
198.1125 C10H16NO3+ 1 198.1125 0.06
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0385 1374.7 8
67.0416 3498.2 22
67.0542 5289.3 34
68.0495 4386 28
73.0645 1465.2 9
77.0386 8281.6 53
79.0543 5249.2 34
80.0495 20390.2 132
81.0699 2605.8 16
82.0652 4231.1 27
86.06 4451.7 28
91.0543 17698.1 114
92.0495 9067 58
93.0573 3860.1 25
93.0699 17884.4 116
94.0652 41687.6 270
95.073 6437.4 41
96.0807 4860.2 31
103.0542 11716.6 76
105.0573 9154.1 59
106.065 3025.1 19
108.0808 13602.4 88
110.0601 4331.2 28
110.0965 2350.8 15
112.0756 2853.4 18
118.0652 15375.4 99
119.073 8621.8 56
120.0808 153798.7 999
121.0886 8946.1 58
128.0708 4151.8 26
138.0913 14089.5 91
156.1021 2495.9 16
198.1125 7501.4 48
//
