ACCESSION: MSBNK-NaToxAq-NA003138
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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-3900000000-2c2de389e4e55c55e6dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0416 C4H5N+ 1 67.0417 -1.27
67.0543 C5H7+ 1 67.0542 1.19
68.0494 C4H6N+ 1 68.0495 -0.45
73.0649 C4H9O+ 1 73.0648 0.81
77.0386 C6H5+ 1 77.0386 0.77
79.0543 C6H7+ 1 79.0542 0.7
80.0495 C5H6N+ 1 80.0495 0.41
81.07 C6H9+ 1 81.0699 1.18
82.0651 C5H8N+ 1 82.0651 0.14
86.0601 C4H8NO+ 1 86.06 0.4
91.0542 C7H7+ 1 91.0542 -0.05
92.0494 C6H6N+ 1 92.0495 -1.02
93.0571 C6H7N+ 1 93.0573 -1.69
93.0699 C7H9+ 1 93.0699 -0.25
94.0651 C6H8N+ 1 94.0651 0.01
95.073 C6H9N+ 1 95.073 0
96.0807 C6H10N+ 1 96.0808 -0.41
103.0542 C8H7+ 1 103.0542 -0.09
105.0574 C7H7N+ 1 105.0573 0.67
106.0649 C7H8N+ 1 106.0651 -2.21
108.0808 C7H10N+ 1 108.0808 -0.11
110.0601 C6H8NO+ 1 110.06 0.68
110.0967 C7H12N+ 1 110.0964 2.4
112.0756 C6H10NO+ 1 112.0757 -1.15
118.0652 C8H8N+ 1 118.0651 0.63
119.073 C8H9N+ 1 119.073 0.12
120.0808 C8H10N+ 1 120.0808 0.26
121.0886 C8H11N+ 1 121.0886 -0.3
128.0707 C6H10NO2+ 1 128.0706 0.84
136.0762 C8H10NO+ 1 136.0757 3.41
138.0914 C8H12NO+ 1 138.0913 0.26
156.1019 C8H14NO2+ 1 156.1019 -0.35
198.1124 C10H16NO3+ 1 198.1125 -0.1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0416 1702.9 8
67.0543 1814.5 8
68.0494 3221.6 15
73.0649 1342.2 6
77.0386 5157.2 24
79.0543 5422.7 26
80.0495 11971.4 57
81.07 1310.7 6
82.0651 4001.7 19
86.0601 3601.4 17
91.0542 14083.6 68
92.0494 6360.2 30
93.0571 2950.9 14
93.0699 16495.6 79
94.0651 33276.1 161
95.073 7434.2 36
96.0807 3344.4 16
103.0542 11034.6 53
105.0574 8436.5 40
106.0649 1918.7 9
108.0808 12145.3 58
110.0601 2984.8 14
110.0967 2014.4 9
112.0756 3103.4 15
118.0652 12576.6 60
119.073 8006.9 38
120.0808 206264 999
121.0886 15075.4 73
128.0707 4496.9 21
136.0762 1389.4 6
138.0914 20809.9 100
156.1019 1336.2 6
198.1124 17646.8 85
//
