ACCESSION: MSBNK-NaToxAq-NA002778
RECORD_TITLE: Yohimbine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 6.501 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 355.2017
MS$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$SPLASH: splash10-0006-0910000000-cee72381ba38605fd36b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.32
94.0651 C6H8N+ 1 94.0651 -0.6
105.0699 C8H9+ 1 105.0699 -0.07
106.0652 C7H8N+ 1 106.0651 0.39
107.0856 C8H11+ 1 107.0855 0.51
117.0699 C9H9+ 1 117.0699 0.62
119.0856 C9H11+ 1 119.0855 0.24
130.0652 C9H8N+ 1 130.0651 0.72
132.0809 C9H10N+ 1 132.0808 1.18
134.0965 C9H12N+ 1 134.0964 0.36
135.0807 C9H11O+ 1 135.0804 1.65
136.1124 C9H14N+ 1 136.1121 2.71
144.0808 C10H10N+ 1 144.0808 0.27
145.0649 C10H9O+ 1 145.0648 0.93
146.0962 C10H12N+ 1 146.0964 -1.63
152.107 C9H14NO+ 1 152.107 0.05
156.0815 C11H10N+ 1 156.0808 4.73
158.0965 C11H12N+ 1 158.0964 0.41
162.0915 C10H12NO+ 1 162.0913 0.81
163.0752 C10H11O2+ 1 163.0754 -0.84
168.0808 C12H10N+ 1 168.0808 0.18
170.0967 C12H12N+ 1 170.0964 1.45
177.0911 C11H13O2+ 1 177.091 0.66
180.102 C10H14NO2+ 1 180.1019 0.44
192.1022 C11H14NO2+ 1 192.1019 1.36
194.1176 C11H16NO2+ 1 194.1176 0.49
206.1178 C12H16NO2+ 1 206.1176 1.29
208.1124 C15H14N+ 1 208.1121 1.41
210.1129 C11H16NO3+ 1 210.1125 1.96
212.1282 C11H18NO3+ 1 212.1281 0.43
220.1119 C16H14N+ 1 220.1121 -0.92
224.1283 C12H18NO3+ 1 224.1281 0.77
234.128 C17H16N+ 1 234.1277 1.19
246.1285 C18H16N+ 1 246.1277 3.29
248.1436 C18H18N+ 1 248.1434 0.76
260.1435 C19H18N+ 1 260.1434 0.65
266.1547 C18H20NO+ 1 266.1539 2.67
276.1373 C19H18NO+ 1 276.1383 -3.41
278.1547 C19H20NO+ 1 278.1539 2.78
280.1334 C18H18NO2+ 1 280.1332 0.85
288.1389 C20H18NO+ 1 288.1383 2.03
294.1496 C19H20NO2+ 1 294.1489 2.59
306.149 C20H20NO2+ 1 306.1489 0.58
308.165 C20H22NO2+ 1 308.1645 1.58
320.1647 C21H22NO2+ 1 320.1645 0.66
326.1747 C20H24NO3+ 1 326.1751 -1.24
337.1914 C21H25N2O2+ 1 337.1911 0.91
338.1752 C21H24NO3+ 1 338.1751 0.35
355.202 C21H27N2O3+ 1 355.2016 0.98
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
79.0543 1323 1
94.0651 3020.5 2
105.0699 2830.6 2
106.0652 5192.7 5
107.0856 2067.5 1
117.0699 18107.4 17
119.0856 2391.1 2
130.0652 11496.2 11
132.0809 4663.5 4
134.0965 34592.5 33
135.0807 2426.6 2
136.1124 1624.5 1
144.0808 1037314.9 999
145.0649 2413.5 2
146.0962 2546.1 2
152.107 2236.9 2
156.0815 2060.6 1
158.0965 12268.1 11
162.0915 24362 23
163.0752 2011.6 1
168.0808 1447.6 1
170.0967 3926.7 3
177.0911 2739.4 2
180.102 20633.7 19
192.1022 6158.7 5
194.1176 41176 39
206.1178 2568.6 2
208.1124 1798.7 1
210.1129 1479.6 1
212.1282 197385.2 190
220.1119 3007.5 2
224.1283 34986.2 33
234.128 2462.3 2
246.1285 2290.6 2
248.1436 8022 7
260.1435 5534.6 5
266.1547 2472.9 2
276.1373 2814.6 2
278.1547 1306.4 1
280.1334 1271.5 1
288.1389 1628.3 1
294.1496 7338.3 7
306.149 4084.2 3
308.165 3296.6 3
320.1647 1826.2 1
326.1747 2903.7 2
337.1914 1650.1 1
338.1752 3077.3 2
355.202 32133.8 30
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