ACCESSION: MSBNK-NaToxAq-NA003137
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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-2900000000-a5f917f72ba27ad32e65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0416 C4H5N+ 1 67.0417 -0.93
67.0544 C5H7+ 1 67.0542 1.88
68.0495 C4H6N+ 1 68.0495 0.22
73.0647 C4H9O+ 1 73.0648 -1.8
77.0386 C6H5+ 1 77.0386 0.67
79.0543 C6H7+ 1 79.0542 0.31
80.0495 C5H6N+ 1 80.0495 0.6
82.0653 C5H8N+ 1 82.0651 2
86.0601 C4H8NO+ 1 86.06 0.84
91.0543 C7H7+ 1 91.0542 0.95
92.0495 C6H6N+ 1 92.0495 -0.03
93.0573 C6H7N+ 1 93.0573 -0.3
93.0699 C7H9+ 1 93.0699 0.74
94.0652 C6H8N+ 1 94.0651 0.65
95.0729 C6H9N+ 1 95.073 -0.16
96.0808 C6H10N+ 1 96.0808 0.23
103.0543 C8H7+ 1 103.0542 0.35
105.0574 C7H7N+ 1 105.0573 0.67
106.0654 C7H8N+ 1 106.0651 2.68
108.0808 C7H10N+ 1 108.0808 0.25
109.065 C7H9O+ 1 109.0648 1.56
110.06 C6H8NO+ 1 110.06 -0.01
110.0964 C7H12N+ 1 110.0964 -0.09
112.0758 C6H10NO+ 1 112.0757 1.3
118.0652 C8H8N+ 1 118.0651 0.57
119.073 C8H9N+ 1 119.073 0.64
120.0808 C8H10N+ 1 120.0808 0.58
121.0886 C8H11N+ 1 121.0886 0.39
128.0707 C6H10NO2+ 1 128.0706 0.48
136.0757 C8H10NO+ 1 136.0757 0.27
138.0914 C8H12NO+ 1 138.0913 0.26
156.1021 C8H14NO2+ 1 156.1019 1.12
180.1011 C10H14NO2+ 1 180.1019 -4.54
198.1126 C10H16NO3+ 1 198.1125 0.67
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0416 2200.6 7
67.0544 1706.4 6
68.0495 1718.7 6
73.0647 2820.3 10
77.0386 3768.3 13
79.0543 5067.7 18
80.0495 12863.9 46
82.0653 4087.5 14
86.0601 2734.6 9
91.0543 11821.5 42
92.0495 5645.5 20
93.0573 1889.7 6
93.0699 17411.9 63
94.0652 35689.2 129
95.0729 8339.1 30
96.0808 4982.6 18
103.0543 12491.8 45
105.0574 4477.5 16
106.0654 2069.1 7
108.0808 12385.9 44
109.065 1176.2 4
110.06 1887.5 6
110.0964 3010.6 10
112.0758 3060.5 11
118.0652 12333.1 44
119.073 8148.5 29
120.0808 275837.8 999
121.0886 22232.4 80
128.0707 4893.5 17
136.0757 2299.9 8
138.0914 25109.1 90
156.1021 3072.9 11
180.1011 1187.3 4
198.1126 34032.5 123
//
