MassBank Record: NA003154

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Yohimbine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NA003154
RECORD_TITLE: Yohimbine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0006-0910000000-b5317a3f783793bb43ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.28
  91.0542 C7H7+ 1 91.0542 0.2
  93.0696 C7H9+ 1 93.0699 -2.79
  94.0649 C6H8N+ 1 94.0651 -2.51
  105.0699 C8H9+ 1 105.0699 -0.08
  106.0651 C7H8N+ 1 106.0651 0.02
  107.0857 C8H11+ 1 107.0855 2
  117.0698 C9H9+ 1 117.0699 -0.31
  118.0652 C8H8N+ 1 118.0651 0.24
  119.0853 C9H11+ 1 119.0855 -1.57
  120.0809 C8H10N+ 1 120.0808 0.83
  130.0651 C9H8N+ 1 130.0651 -0.38
  131.0735 C9H9N+ 1 131.073 3.82
  132.0807 C9H10N+ 1 132.0808 -0.6
  134.0964 C9H12N+ 1 134.0964 -0.14
  135.0804 C9H11O+ 1 135.0804 0.02
  136.1121 C9H14N+ 1 136.1121 0.43
  138.0912 C8H12NO+ 1 138.0913 -1.18
  143.073 C10H9N+ 1 143.073 0.24
  144.0807 C10H10N+ 1 144.0808 -0.51
  145.0647 C10H9O+ 1 145.0648 -0.37
  146.096 C10H12N+ 1 146.0964 -2.61
  152.1071 C9H14NO+ 1 152.107 0.82
  155.0601 C10H7N2+ 1 155.0604 -2.02
  156.0809 C11H10N+ 1 156.0808 0.51
  157.0887 C11H11N+ 1 157.0886 0.79
  158.0964 C11H12N+ 1 158.0964 0.11
  162.0913 C10H12NO+ 1 162.0913 -0.32
  168.0801 C12H10N+ 1 168.0808 -3.74
  170.0963 C12H12N+ 1 170.0964 -0.47
  180.0807 C13H10N+ 1 180.0808 -0.67
  180.1018 C10H14NO2+ 1 180.1019 -0.56
  182.0962 C13H12N+ 1 182.0964 -1.49
  192.1016 C11H14NO2+ 1 192.1019 -1.59
  194.1174 C11H16NO2+ 1 194.1176 -0.7
  196.1119 C14H14N+ 1 196.1121 -0.79
  206.0964 C15H12N+ 1 206.0964 -0.04
  206.1176 C12H16NO2+ 1 206.1176 0.35
  208.1118 C15H14N+ 1 208.1121 -1.44
  209.1202 C15H15N+ 1 209.1199 1.41
  212.128 C11H18NO3+ 1 212.1281 -0.5
  218.0957 C16H12N+ 1 218.0964 -3.23
  220.1119 C16H14N+ 1 220.1121 -0.71
  221.1204 C16H15N+ 1 221.1199 2.33
  222.1287 C16H16N+ 1 222.1277 4.31
  224.1279 C12H18NO3+ 1 224.1281 -0.99
  226.1428 C12H20NO3+ 1 226.1438 -4.16
  232.1119 C17H14N+ 1 232.1121 -0.63
  234.1275 C17H16N+ 1 234.1277 -1.08
  246.1283 C18H16N+ 1 246.1277 2.2
  248.1431 C18H18N+ 1 248.1434 -1.06
  260.1432 C19H18N+ 1 260.1434 -0.56
  276.1379 C19H18NO+ 1 276.1383 -1.26
  294.1488 C19H20NO2+ 1 294.1489 -0.18
  355.2014 C21H27N2O3+ 1 355.2016 -0.75
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  79.0543 2187.5 2
  91.0542 2806.6 2
  93.0696 2704.9 2
  94.0649 4589.7 4
  105.0699 3606.3 3
  106.0651 8268.8 7
  107.0857 3040.3 2
  117.0698 30676.4 28
  118.0652 2327.8 2
  119.0853 2048.9 1
  120.0809 1536.5 1
  130.0651 15825.8 14
  131.0735 1373.8 1
  132.0807 5116.4 4
  134.0964 43964.1 40
  135.0804 2578.3 2
  136.1121 2799.5 2
  138.0912 1803.7 1
  143.073 8211.5 7
  144.0807 1085827.2 999
  145.0647 2859 2
  146.096 2545.3 2
  152.1071 3212.1 2
  155.0601 4085.8 3
  156.0809 3179 2
  157.0887 3225.3 2
  158.0964 13899.1 12
  162.0913 28641.8 26
  168.0801 2404.7 2
  170.0963 4889.9 4
  180.0807 1969 1
  180.1018 21196.7 19
  182.0962 1790.4 1
  192.1016 3995.2 3
  194.1174 39076 35
  196.1119 1365.4 1
  206.0964 1847 1
  206.1176 3739.8 3
  208.1118 4165 3
  209.1202 2803.5 2
  212.128 125218.3 115
  218.0957 1181.6 1
  220.1119 4137.8 3
  221.1204 1581.3 1
  222.1287 1511.3 1
  224.1279 23112.3 21
  226.1428 1697.1 1
  232.1119 1973.9 1
  234.1275 3987.9 3
  246.1283 3070 2
  248.1431 7914.4 7
  260.1432 6792 6
  276.1379 2632.7 2
  294.1488 3745.8 3
  355.2014 10037.7 9
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