ACCESSION: MSBNK-NaToxAq-NA002549
RECORD_TITLE: Ajmalicine; 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 2326

CH$NAME: Ajmalicine
CH$NAME: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.1787
CH$SMILES: C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC
CH$IUPAC: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
CH$LINK: CAS 483-04-5
CH$LINK: CHEBI 2524
CH$LINK: KEGG C09024
CH$LINK: PUBCHEM CID:441975
CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N
CH$LINK: CHEMSPIDER 390541
CH$LINK: COMPTOX DTXSID60904151

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 7.572 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 353.1857
MS$FOCUSED_ION: PRECURSOR_M/Z 353.186
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$SPLASH: splash10-0udi-0109000000-6b6a9441dd5770168906
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.0808 C10H10N+ 1 144.0808 -0.12
  158.0966 C11H12N+ 1 158.0964 1.07
  170.0962 C12H12N+ 1 170.0964 -1.17
  178.0864 C10H12NO2+ 1 178.0863 1.07
  185.1073 C12H13N2+ 1 185.1073 -0.19
  196.0965 C10H14NO3+ 1 196.0968 -1.79
  199.123 C13H15N2+ 1 199.123 0.12
  208.0972 C11H14NO3+ 1 208.0968 1.88
  210.1124 C11H16NO3+ 1 210.1125 -0.45
  222.1125 C12H16NO3+ 1 222.1125 -0.06
  251.1544 C17H19N2+ 1 251.1543 0.63
  278.1181 C18H16NO2+ 1 278.1176 1.84
  284.1283 C17H18NO3+ 1 284.1281 0.58
  310.1439 C19H20NO3+ 1 310.1438 0.47
  321.1598 C20H21N2O2+ 1 321.1598 0.03
  336.159 C21H22NO3+ 1 336.1594 -1.17
  353.1859 C21H25N2O3+ 1 353.186 -0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  144.0808 205097.2 182
  158.0966 3100.1 2
  170.0962 2055.8 1
  178.0864 2639.6 2
  185.1073 2564.2 2
  196.0965 3169.6 2
  199.123 7037.6 6
  208.0972 2472.8 2
  210.1124 45234.5 40
  222.1125 10792.1 9
  251.1544 1855.1 1
  278.1181 1742.4 1
  284.1283 3858 3
  310.1439 2718 2
  321.1598 14048.3 12
  336.159 2485.7 2
  353.1859 1125580.1 999
//