ACCESSION: MSBNK-NaToxAq-NA002775
RECORD_TITLE: Yohimbine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-06r6-0956000000-6ec0e23cb9b67dd1e137
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.07 C9H9+ 1 117.0699 0.69
130.0651 C9H8N+ 1 130.0651 -0.34
132.0805 C9H10N+ 1 132.0808 -1.83
134.0965 C9H12N+ 1 134.0964 0.25
144.0808 C10H10N+ 1 144.0808 -0.04
158.0965 C11H12N+ 1 158.0964 0.41
162.0915 C10H12NO+ 1 162.0913 1.1
163.0756 C10H11O2+ 1 163.0754 1.68
177.0903 C11H13O2+ 1 177.091 -4.17
180.102 C10H14NO2+ 1 180.1019 0.35
192.1023 C11H14NO2+ 1 192.1019 2.23
194.1175 C11H16NO2+ 1 194.1176 -0.14
198.1118 C10H16NO3+ 1 198.1125 -3.47
206.1177 C12H16NO2+ 1 206.1176 0.55
210.1129 C11H16NO3+ 1 210.1125 2.03
212.1281 C11H18NO3+ 1 212.1281 0.07
224.1281 C12H18NO3+ 1 224.1281 -0.18
226.1436 C12H20NO3+ 1 226.1438 -0.66
248.1431 C18H18N+ 1 248.1434 -1.27
260.1429 C19H18N+ 1 260.1434 -1.82
266.1545 C18H20NO+ 1 266.1539 2.1
276.1384 C19H18NO+ 1 276.1383 0.35
278.1551 C19H20NO+ 1 278.1539 4.21
280.1331 C18H18NO2+ 1 280.1332 -0.35
294.1491 C19H20NO2+ 1 294.1489 0.72
306.1492 C20H20NO2+ 1 306.1489 1.08
308.1648 C20H22NO2+ 1 308.1645 0.89
312.1597 C19H22NO3+ 1 312.1594 0.84
320.1658 C21H22NO2+ 1 320.1645 3.99
324.1587 C20H22NO3+ 1 324.1594 -2.3
326.1752 C20H24NO3+ 1 326.1751 0.44
337.1915 C21H25N2O2+ 1 337.1911 1.27
338.1752 C21H24NO3+ 1 338.1751 0.26
355.2016 C21H27N2O3+ 1 355.2016 0.04
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
117.07 4483.6 5
130.0651 5549 6
132.0805 2554.8 3
134.0965 4143.8 4
144.0808 848894.1 999
158.0965 8470.6 9
162.0915 7076.1 8
163.0756 1432.7 1
177.0903 2312.4 2
180.102 8574.1 10
192.1023 2939.4 3
194.1175 12981.2 15
198.1118 2451.6 2
206.1177 1979.6 2
210.1129 3427.6 4
212.1281 469725.6 552
224.1281 71564.2 84
226.1436 3414.6 4
248.1431 3940.1 4
260.1429 2714.5 3
266.1545 2560.8 3
276.1384 1415.7 1
278.1551 1086 1
280.1331 1204.1 1
294.1491 12772.6 15
306.1492 6304.9 7
308.1648 5146.6 6
312.1597 2693.3 3
320.1658 3348.3 3
324.1587 3266.7 3
326.1752 19403.3 22
337.1915 3136.5 3
338.1752 12575.2 14
355.2016 558569.6 657
//
