ACCESSION: MSBNK-NaToxAq-NA003158
RECORD_TITLE: Yohimbine; 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 2282
CH$NAME: Yohimbine
CH$NAME: methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.1943
CH$SMILES: COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3c4c(c5ccccc5[nH]4)CCN3C2)O
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
CH$LINK: CAS
146-48-5
CH$LINK: CHEBI
10093
CH$LINK: KEGG
D08685
CH$LINK: PUBCHEM
CID:8969
CH$LINK: INCHIKEY
BLGXFZZNTVWLAY-SCYLSFHTSA-N
CH$LINK: CHEMSPIDER
8622
CH$LINK: COMPTOX
DTXSID9040130
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 6.550 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 355.2014
MS$FOCUSED_ION: PRECURSOR_M/Z 355.2016
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$SPLASH: splash10-0006-0900000000-3e77ae87083652d9e37f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.6
80.0496 C5H6N+ 1 80.0495 1.93
91.0542 C7H7+ 1 91.0542 0.12
93.0699 C7H9+ 1 93.0699 -0.25
94.0651 C6H8N+ 1 94.0651 0.25
103.0542 C8H7+ 1 103.0542 -0.61
105.0699 C8H9+ 1 105.0699 -0.01
106.0651 C7H8N+ 1 106.0651 0.02
107.0853 C8H11+ 1 107.0855 -2.06
115.0542 C9H7+ 1 115.0542 -0.08
117.0699 C9H9+ 1 117.0699 -0.18
118.0652 C8H8N+ 1 118.0651 0.57
119.0493 C8H7O+ 1 119.0491 1.07
120.0809 C8H10N+ 1 120.0808 0.96
128.0495 C9H6N+ 1 128.0495 -0.15
128.062 C10H8+ 1 128.0621 -0.41
129.0698 C10H9+ 1 129.0699 -0.64
130.0651 C9H8N+ 1 130.0651 -0.38
131.0731 C9H9N+ 1 131.073 1.37
132.0808 C9H10N+ 1 132.0808 0.56
133.0651 C9H9O+ 1 133.0648 1.97
134.0964 C9H12N+ 1 134.0964 -0.14
135.0809 C9H11O+ 1 135.0804 3.52
136.112 C9H14N+ 1 136.1121 -0.69
142.0655 C10H8N+ 1 142.0651 2.4
143.073 C10H9N+ 1 143.073 0.14
144.0807 C10H10N+ 1 144.0808 -0.29
145.0648 C10H9O+ 1 145.0648 0.26
146.0964 C10H12N+ 1 146.0964 -0.31
155.0603 C10H7N2+ 1 155.0604 -0.25
156.0809 C11H10N+ 1 156.0808 1
157.0887 C11H11N+ 1 157.0886 0.79
158.0964 C11H12N+ 1 158.0964 -0.09
162.0914 C10H12NO+ 1 162.0913 0.43
168.0808 C12H10N+ 1 168.0808 0.25
170.0959 C12H12N+ 1 170.0964 -3.34
180.0804 C13H10N+ 1 180.0808 -2.19
180.1015 C10H14NO2+ 1 180.1019 -2.34
181.0893 C13H11N+ 1 181.0886 3.64
182.096 C13H12N+ 1 182.0964 -2.58
192.1016 C11H14NO2+ 1 192.1019 -1.67
194.0963 C14H12N+ 1 194.0964 -0.41
194.1176 C11H16NO2+ 1 194.1176 0.09
206.0964 C15H12N+ 1 206.0964 -0.11
208.1121 C15H14N+ 1 208.1121 0.18
212.1281 C11H18NO3+ 1 212.1281 -0.07
217.0888 C16H11N+ 1 217.0886 0.76
218.0963 C16H12N+ 1 218.0964 -0.57
219.1033 C16H13N+ 1 219.1043 -4.12
220.1117 C16H14N+ 1 220.1121 -1.61
231.1041 C17H13N+ 1 231.1043 -0.57
232.1128 C17H14N+ 1 232.1121 2.92
234.1272 C17H16N+ 1 234.1277 -2.45
245.1203 C18H15N+ 1 245.1199 1.58
246.1268 C18H16N+ 1 246.1277 -3.75
248.1437 C18H18N+ 1 248.1434 1.34
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
79.0543 3645.3 6
80.0496 2864.2 4
91.0542 8672.6 15
93.0699 1875.2 3
94.0651 7212.1 12
103.0542 2624.4 4
105.0699 4745.7 8
106.0651 12395.4 21
107.0853 1278.9 2
115.0542 10908.9 18
117.0699 79486.9 137
118.0652 3731 6
119.0493 1370.7 2
120.0809 2001.4 3
128.0495 3634.1 6
128.062 2151.8 3
129.0698 1858.9 3
130.0651 13218.2 22
131.0731 2370.4 4
132.0808 3985.6 6
133.0651 1164.2 2
134.0964 26789.6 46
135.0809 1235.5 2
136.112 1251 2
142.0655 1184.1 2
143.073 41754.8 72
144.0807 576273.8 999
145.0648 2961.9 5
146.0964 3015.2 5
155.0603 22355.6 38
156.0809 4575.6 7
157.0887 3958.4 6
158.0964 9226.6 15
162.0914 7935.2 13
168.0808 4127.5 7
170.0959 1988.4 3
180.0804 3095.4 5
180.1015 3075 5
181.0893 1475.6 2
182.096 1866.5 3
192.1016 1698.6 2
194.0963 2685.9 4
194.1176 4568.3 7
206.0964 3200.9 5
208.1121 2987 5
212.1281 4975 8
217.0888 1570.7 2
218.0963 2157.9 3
219.1033 2136.6 3
220.1117 3366.3 5
231.1041 1692.3 2
232.1128 2845 4
234.1272 1824.3 3
245.1203 1291.9 2
246.1268 1207.2 2
248.1437 1608.4 2
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