ACCESSION: MSBNK-NaToxAq-NA003135
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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-1900000000-7843fade0c38bd52ea66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0415 C4H5N+ 1 67.0417 -2.18
68.0494 C4H6N+ 1 68.0495 -1.01
73.0648 C4H9O+ 1 73.0648 0.28
77.0387 C6H5+ 1 77.0386 1.06
79.0543 C6H7+ 1 79.0542 0.89
80.0495 C5H6N+ 1 80.0495 0.79
81.0698 C6H9+ 1 81.0699 -0.42
82.0653 C5H8N+ 1 82.0651 1.81
86.06 C4H8NO+ 1 86.06 -0.31
91.0543 C7H7+ 1 91.0542 0.28
92.0495 C6H6N+ 1 92.0495 0.63
93.0699 C7H9+ 1 93.0699 0.41
94.0651 C6H8N+ 1 94.0651 0.25
95.073 C6H9N+ 1 95.073 0.96
96.0809 C6H10N+ 1 96.0808 1.1
103.0542 C8H7+ 1 103.0542 0.2
105.0571 C7H7N+ 1 105.0573 -2.3
106.0649 C7H8N+ 1 106.0651 -2.28
108.0808 C7H10N+ 1 108.0808 0.39
110.0966 C7H12N+ 1 110.0964 1.43
112.0757 C6H10NO+ 1 112.0757 0.01
118.0652 C8H8N+ 1 118.0651 0.76
119.073 C8H9N+ 1 119.073 0.57
120.0808 C8H10N+ 1 120.0808 0.39
121.0886 C8H11N+ 1 121.0886 0.21
124.0752 C7H10NO+ 1 124.0757 -4.01
128.0705 C6H10NO2+ 1 128.0706 -0.83
136.0756 C8H10NO+ 1 136.0757 -0.74
138.0914 C8H12NO+ 1 138.0913 0.37
156.1017 C8H14NO2+ 1 156.1019 -1.22
162.0914 C10H12NO+ 1 162.0913 0.43
180.1021 C10H14NO2+ 1 180.1019 0.96
181.1096 C10H15NO2+ 1 181.1097 -0.89
198.1125 C10H16NO3+ 1 198.1125 0.28
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0415 1492 4
68.0494 1846.8 4
73.0648 2035.1 5
77.0387 1792.4 4
79.0543 3739 10
80.0495 6630.3 17
81.0698 1234.1 3
82.0653 1366.4 3
86.06 1471.6 3
91.0543 6381.9 17
92.0495 1798 4
93.0699 14433.3 39
94.0651 31910.7 86
95.073 6179.9 16
96.0809 2896.8 7
103.0542 8501.5 22
105.0571 2654.7 7
106.0649 2783.6 7
108.0808 10454.1 28
110.0966 2023 5
112.0757 2188 5
118.0652 7969.2 21
119.073 6106.3 16
120.0808 369376.3 999
121.0886 28220.8 76
124.0752 1364.1 3
128.0705 4944.6 13
136.0756 3925.2 10
138.0914 28782.7 77
156.1017 2105.5 5
162.0914 5187.4 14
180.1021 3657.1 9
181.1096 3102.8 8
198.1125 56407.7 152
//
