ACCESSION: MSBNK-NaToxAq-NA003608
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 105%; 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 2304
CH$NAME: Echimidine
CH$NAME: [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H31NO7
CH$EXACT_MASS: 397.2101
CH$SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
CH$IUPAC: InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1
CH$LINK: CAS
520-68-3
CH$LINK: CHEBI
4744
CH$LINK: KEGG
C10299
CH$LINK: PUBCHEM
CID:5281729
CH$LINK: INCHIKEY
HRSGCYGUWHGOPY-LYHHMGRNSA-N
CH$LINK: CHEMSPIDER
4445044
AC$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 105% (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$CHROMATOGRAPHY: RETENTION_TIME 6.463 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 398.217
MS$FOCUSED_ION: PRECURSOR_M/Z 398.2173
MS$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-7900000000-21851657dc0c7d54bb64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.27
65.0385 C5H5+ 1 65.0386 -1.32
67.0418 C4H5N+ 1 67.0417 2.53
67.0542 C5H7+ 1 67.0542 0.1
68.0494 C4H6N+ 1 68.0495 -1.76
77.0386 C6H5+ 1 77.0386 0.22
79.0542 C6H7+ 1 79.0542 0.23
80.0495 C5H6N+ 1 80.0495 0.03
81.0573 C5H7N+ 1 81.0573 0.17
82.0651 C5H8N+ 1 82.0651 -0.17
83.0491 C5H7O+ 1 83.0491 -0.25
91.0542 C7H7+ 1 91.0542 -0.12
92.0495 C6H6N+ 1 92.0495 0.05
93.0572 C6H7N+ 1 93.0573 -0.87
93.0699 C7H9+ 1 93.0699 -0.08
94.0651 C6H8N+ 1 94.0651 -0.46
95.0491 C6H7O+ 1 95.0491 -0.8
95.0729 C6H9N+ 1 95.073 -0.22
96.0807 C6H10N+ 1 96.0808 -0.37
103.0542 C8H7+ 1 103.0542 -0.33
104.0497 C7H6N+ 1 104.0495 1.69
105.0573 C7H7N+ 1 105.0573 -0.28
106.0651 C7H8N+ 1 106.0651 -0.71
108.0808 C7H10N+ 1 108.0808 0.52
110.06 C6H8NO+ 1 110.06 -0.57
117.0573 C8H7N+ 1 117.0573 0.22
118.0651 C8H8N+ 1 118.0651 -0.36
119.073 C8H9N+ 1 119.073 0.04
120.0808 C8H10N+ 1 120.0808 -0.2
121.0888 C8H11N+ 1 121.0886 1.95
122.0969 C8H12N+ 1 122.0964 3.63
138.0913 C8H12NO+ 1 138.0913 -0.16
156.1016 C8H14NO2+ 1 156.1019 -1.98
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0541 9769.2 61
65.0385 5348.6 33
67.0418 1629.9 10
67.0542 7680.3 48
68.0494 3846.7 24
77.0386 15564.9 98
79.0542 10105.2 64
80.0495 31928.5 202
81.0573 2242.5 14
82.0651 6362.3 40
83.0491 29885 189
91.0542 27503.9 174
92.0495 15787.8 100
93.0572 4137.5 26
93.0699 18741.3 118
94.0651 27179 172
95.0491 3293.6 20
95.0729 1973.9 12
96.0807 8538 54
103.0542 15829.8 100
104.0497 3052.5 19
105.0573 23135.8 146
106.0651 3538.7 22
108.0808 6908.3 43
110.06 8597.7 54
117.0573 2406.7 15
118.0651 22981.8 145
119.073 5662.2 35
120.0808 157583.5 999
121.0888 1383.1 8
122.0969 1705.8 10
138.0913 6852.6 43
156.1016 1952.2 12
//
