ACCESSION: MSBNK-NaToxAq-NA003155
RECORD_TITLE: Yohimbine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0006-0900000000-915da4179b98c9cf3295
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -2.2
80.0495 C5H6N+ 1 80.0495 0.79
91.0542 C7H7+ 1 91.0542 -0.72
93.0699 C7H9+ 1 93.0699 0.08
94.065 C6H8N+ 1 94.0651 -0.81
105.0699 C8H9+ 1 105.0699 0.28
106.0651 C7H8N+ 1 106.0651 -0.34
107.0855 C8H11+ 1 107.0855 -0.21
115.0542 C9H7+ 1 115.0542 -0.34
117.0698 C9H9+ 1 117.0699 -0.64
118.065 C8H8N+ 1 118.0651 -0.98
119.0855 C9H11+ 1 119.0855 0.04
120.0806 C8H10N+ 1 120.0808 -1.39
129.0696 C10H9+ 1 129.0699 -2.41
130.065 C9H8N+ 1 130.0651 -0.96
131.0727 C9H9N+ 1 131.073 -2.12
132.0808 C9H10N+ 1 132.0808 0.32
133.0642 C9H9O+ 1 133.0648 -4.45
134.0963 C9H12N+ 1 134.0964 -0.59
135.0802 C9H11O+ 1 135.0804 -1.9
136.1121 C9H14N+ 1 136.1121 0.09
138.0913 C8H12NO+ 1 138.0913 -0.29
143.0729 C10H9N+ 1 143.073 -0.5
144.0807 C10H10N+ 1 144.0808 -0.72
145.0645 C10H9O+ 1 145.0648 -2.26
146.0963 C10H12N+ 1 146.0964 -0.73
152.107 C9H14NO+ 1 152.107 -0.19
155.0603 C10H7N2+ 1 155.0604 -0.74
156.0807 C11H10N+ 1 156.0808 -0.18
157.0882 C11H11N+ 1 157.0886 -2.41
158.0964 C11H12N+ 1 158.0964 -0.18
162.0912 C10H12NO+ 1 162.0913 -0.7
168.0808 C12H10N+ 1 168.0808 -0.11
169.0885 C12H11N+ 1 169.0886 -0.38
170.0964 C12H12N+ 1 170.0964 -0.02
180.0812 C13H10N+ 1 180.0808 2.3
180.1018 C10H14NO2+ 1 180.1019 -0.81
182.0966 C13H12N+ 1 182.0964 1.19
192.1019 C11H14NO2+ 1 192.1019 0
194.0966 C14H12N+ 1 194.0964 0.85
194.1174 C11H16NO2+ 1 194.1176 -0.86
196.1115 C14H14N+ 1 196.1121 -2.81
206.0964 C15H12N+ 1 206.0964 -0.19
206.1168 C12H16NO2+ 1 206.1176 -3.42
208.1119 C15H14N+ 1 208.1121 -1
209.1199 C15H15N+ 1 209.1199 0.03
212.128 C11H18NO3+ 1 212.1281 -0.64
218.0974 C16H12N+ 1 218.0964 4.26
219.104 C16H13N+ 1 219.1043 -1.06
220.1117 C16H14N+ 1 220.1121 -1.82
221.1192 C16H15N+ 1 221.1199 -3.26
222.1267 C16H16N+ 1 222.1277 -4.83
224.1278 C12H18NO3+ 1 224.1281 -1.33
226.1439 C12H20NO3+ 1 226.1438 0.63
231.104 C17H13N+ 1 231.1043 -1.03
232.1111 C17H14N+ 1 232.1121 -4.25
234.1276 C17H16N+ 1 234.1277 -0.43
245.119 C18H15N+ 1 245.1199 -3.53
246.1272 C18H16N+ 1 246.1277 -2.2
248.1432 C18H18N+ 1 248.1434 -0.69
260.1438 C19H18N+ 1 260.1434 1.55
276.1386 C19H18NO+ 1 276.1383 1.29
294.15 C19H20NO2+ 1 294.1489 3.77
355.2014 C21H27N2O3+ 1 355.2016 -0.75
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
79.0541 2652.5 2
80.0495 2124.6 2
91.0542 3106.7 3
93.0699 1766.8 1
94.065 8070.8 8
105.0699 4995.2 4
106.0651 11208.5 11
107.0855 2900.1 2
115.0542 1736.2 1
117.0698 46983.1 46
118.065 1519.4 1
119.0855 1850.1 1
120.0806 2682.8 2
129.0696 1123.5 1
130.065 15491.1 15
131.0727 2644.7 2
132.0808 6287.5 6
133.0642 1306.4 1
134.0963 48077.5 47
135.0802 2092.2 2
136.1121 2030.6 2
138.0913 1429.4 1
143.0729 12959.2 12
144.0807 1007639 999
145.0645 2943.5 2
146.0963 4535 4
152.107 2746.3 2
155.0603 9397 9
156.0807 5306.7 5
157.0882 4595.7 4
158.0964 15454.9 15
162.0912 24841.1 24
168.0808 2775 2
169.0885 2103 2
170.0964 5675.1 5
180.0812 1955.9 1
180.1018 17209.9 17
182.0966 3292.8 3
192.1019 5893.9 5
194.0966 2731 2
194.1174 30211.2 29
196.1115 2272.8 2
206.0964 2193.7 2
206.1168 2268 2
208.1119 3795.6 3
209.1199 1473.2 1
212.128 64682 64
218.0974 2001.2 1
219.104 2266.7 2
220.1117 4151.4 4
221.1192 2765.4 2
222.1267 1110.7 1
224.1278 13259.1 13
226.1439 1152.6 1
231.104 1888.8 1
232.1111 1937.5 1
234.1276 4085 4
245.119 1015 1
246.1272 3241.1 3
248.1432 7965.5 7
260.1438 2573.4 2
276.1386 1448.1 1
294.15 1559.1 1
355.2014 1987.1 1
//
