ACCESSION: MSBNK-NaToxAq-NA002774
RECORD_TITLE: Yohimbine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-0a4l-0539000000-30ded32015ed419865b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0699 C9H9+ 1 117.0699 0.56
  130.0647 C9H8N+ 1 130.0651 -2.92
  144.0807 C10H10N+ 1 144.0808 -0.25
  158.0964 C11H12N+ 1 158.0964 -0.17
  162.0914 C10H12NO+ 1 162.0913 0.53
  177.0911 C11H13O2+ 1 177.091 0.48
  180.102 C10H14NO2+ 1 180.1019 0.44
  192.1022 C11H14NO2+ 1 192.1019 1.28
  194.1176 C11H16NO2+ 1 194.1176 0.09
  198.1128 C10H16NO3+ 1 198.1125 1.53
  206.1182 C12H16NO2+ 1 206.1176 3.36
  210.1122 C11H16NO3+ 1 210.1125 -1.09
  212.1281 C11H18NO3+ 1 212.1281 -0.15
  224.1281 C12H18NO3+ 1 224.1281 -0.11
  226.1427 C12H20NO3+ 1 226.1438 -4.57
  248.1434 C18H18N+ 1 248.1434 -0.04
  266.1532 C18H20NO+ 1 266.1539 -2.83
  294.1492 C19H20NO2+ 1 294.1489 1.13
  306.1482 C20H20NO2+ 1 306.1489 -2.01
  308.1651 C20H22NO2+ 1 308.1645 1.98
  312.1598 C19H22NO3+ 1 312.1594 1.33
  320.1631 C21H22NO2+ 1 320.1645 -4.39
  323.1764 C20H23N2O2+ 1 323.1754 3.09
  324.1596 C20H22NO3+ 1 324.1594 0.61
  326.1749 C20H24NO3+ 1 326.1751 -0.4
  337.192 C21H25N2O2+ 1 337.1911 2.72
  338.1748 C21H24NO3+ 1 338.1751 -0.74
  355.2015 C21H27N2O3+ 1 355.2016 -0.22
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  117.0699 1780 1
  130.0647 1556 1
  144.0807 540597.8 562
  158.0964 5414 5
  162.0914 1655.5 1
  177.0911 2352.2 2
  180.102 3292.6 3
  192.1022 1637.4 1
  194.1176 5429 5
  198.1128 2105.7 2
  206.1182 1412.6 1
  210.1122 2284 2
  212.1281 356283.1 370
  224.1281 52304.1 54
  226.1427 1857.8 1
  248.1434 1071.1 1
  266.1532 1455.1 1
  294.1492 8378.2 8
  306.1482 3678.4 3
  308.1651 3600 3
  312.1598 2627.6 2
  320.1631 2126.3 2
  323.1764 1200.7 1
  324.1596 2139.5 2
  326.1749 15606.9 16
  337.192 2241.6 2
  338.1748 9271 9
  355.2015 960546.6 999
//