ACCESSION: MSBNK-NaToxAq-NA003499
RECORD_TITLE: 7-Acetyllycopsamine; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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: splash10-00di-4900000000-07ca5a1182d592eebe28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.61
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 1 67.0542 -1.04
68.0495 C4H6N+ 1 68.0495 0.7
73.0649 C4H9O+ 1 73.0648 1.42
77.0386 C6H5+ 1 77.0386 0.81
79.0543 C6H7+ 1 79.0542 0.81
80.0495 C5H6N+ 1 80.0495 0.41
81.0699 C6H9+ 1 81.0699 0.04
82.0652 C5H8N+ 1 82.0651 0.95
86.06 C4H8NO+ 1 86.06 -0.4
91.0543 C7H7+ 1 91.0542 0.72
92.0495 C6H6N+ 1 92.0495 -0.2
93.0573 C6H7N+ 1 93.0573 0.45
93.0699 C7H9+ 1 93.0699 0.42
94.0652 C6H8N+ 1 94.0651 0.35
95.073 C6H9N+ 1 95.073 0.74
96.0808 C6H10N+ 1 96.0808 0.03
103.0542 C8H7+ 1 103.0542 -0.03
104.0493 C7H6N+ 1 104.0495 -1.68
105.0573 C7H7N+ 1 105.0573 0.01
106.0654 C7H8N+ 1 106.0651 2.39
108.0808 C7H10N+ 1 108.0808 0.17
110.06 C6H8NO+ 1 110.06 -0.01
110.0964 C7H12N+ 1 110.0964 -0.51
112.0759 C6H10NO+ 1 112.0757 1.57
118.0652 C8H8N+ 1 118.0651 0.81
119.0731 C8H9N+ 1 119.073 0.87
120.0808 C8H10N+ 1 120.0808 0.43
121.0886 C8H11N+ 1 121.0886 -0.13
128.0705 C6H10NO2+ 1 128.0706 -0.6
138.0914 C8H12NO+ 1 138.0913 0.72
156.1021 C8H14NO2+ 1 156.1019 1.44
198.1124 C10H16NO3+ 1 198.1125 -0.17
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0385 1293.6 6
67.0416 2722.7 14
67.0542 3882.8 20
68.0495 3283.4 16
73.0649 1384.4 7
77.0386 6517.8 33
79.0543 5758.2 29
80.0495 18678.3 96
81.0699 2142.8 11
82.0652 4018.4 20
86.06 4557.4 23
91.0543 15655.7 80
92.0495 8791 45
93.0573 3381 17
93.0699 17067 88
94.0652 42167.3 217
95.073 8688.8 44
96.0808 3154 16
103.0542 12442.8 64
104.0493 1232 6
105.0573 10001.9 51
106.0654 3123.7 16
108.0808 15939.2 82
110.06 3728.6 19
110.0964 2913.1 15
112.0759 2482.9 12
118.0652 14644 75
119.0731 8907.8 46
120.0808 193269.9 999
121.0886 13324.8 68
128.0705 5077.1 26
138.0914 17959.1 92
156.1021 2593.8 13
198.1124 13684.8 70
//
