ACCESSION: MSBNK-NaToxAq-NA002402
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 25%; 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 2287

CH$NAME: Homoharringtonine
CH$NAME: Omacetaxine mepesuccinate
CH$NAME: 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₃₉NO₉
CH$EXACT_MASS: 545.2625
CH$SMILES: CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
CH$IUPAC: InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
CH$LINK: CAS 64131-12-0
CH$LINK: CHEBI 71019
CH$LINK: KEGG D08956
CH$LINK: PUBCHEM CID:285033
CH$LINK: INCHIKEY HYFHYPWGAURHIV-JFIAXGOJSA-N
CH$LINK: CHEMSPIDER 251215

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25% (nominal)
AC$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 7.111 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 546.2696
MS$FOCUSED_ION: PRECURSOR_M/Z 546.2698
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$SPLASH: splash10-0002-0090030000-0916dfcf35981c913588
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0913 C7H12NO+ 1 126.0913 -0.44
  150.0913 C9H12NO+ 1 150.0913 -0.38
  176.0705 C10H10NO2+ 1 176.0706 -0.84
  215.0706 C13H11O3+ 1 215.0703 1.75
  226.0859 C14H12NO2+ 1 226.0863 -1.51
  227.0942 C14H13NO2+ 1 227.0941 0.72
  229.1097 C14H15NO2+ 1 229.1097 -0.07
  251.1061 C17H15O2+ 1 251.1067 -2.36
  255.1025 C16H15O3+ 1 255.1016 3.78
  266.1173 C17H16NO2+ 1 266.1176 -0.8
  281.1167 C18H17O3+ 1 281.1172 -1.88
  284.1279 C17H18NO3+ 1 284.1281 -0.81
  298.1435 C18H20NO3+ 1 298.1438 -1.02
  316.1537 C18H22NO4+ 1 316.1543 -1.86
  546.2696 C29H40NO9+ 1 546.2698 -0.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  126.0913 2175.1 2
  150.0913 6950.4 9
  176.0705 9670.8 13
  215.0706 2119.1 2
  226.0859 6624.7 9
  227.0942 3754.3 5
  229.1097 2754.1 3
  251.1061 4871.9 6
  255.1025 1866 2
  266.1173 10552.5 14
  281.1167 4614.5 6
  284.1279 14025.5 19
  298.1435 729232.4 999
  316.1537 23706.5 32
  546.2696 265847.8 364
//