ACCESSION: MSBNK-NaToxAq-NA000497
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 118

CH$NAME: Senkirkine
CH$NAME: (1R,4Z,6R,7R,11Z)-4-Ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₇NO₆
CH$EXACT_MASS: 365.1838
CH$SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
CH$IUPAC: InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
CH$LINK: CHEMSPIDER 10254880
CH$LINK: INCHIKEY HPDHKHMHQGCNPE-QLJRNOHWSA-N
CH$LINK: PUBCHEM CID:5281752
CH$LINK: COMPTOX DTXSID4021266

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.1908
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1911
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 2.11.0

PK$SPLASH: splash10-014i-0009000000-df8cdb5e72a9e57afb5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0601 C7H8NO+ 1 122.06 0.62
  122.0966 C8H12N+ 1 122.0964 1.11
  124.0757 C7H10NO+ 1 124.0757 0.39
  125.06 C7H9O2+ 1 125.0597 2.42
  150.0915 C9H12NO+ 1 150.0913 1.38
  153.0913 C9H13O2+ 1 153.091 1.6
  168.1022 C9H14NO2+ 1 168.1019 1.47
  304.1917 C18H26NO3+ 1 304.1907 3.14
  320.1866 C18H26NO4+ 1 320.1856 2.91
  338.1968 C18H28NO5+ 1 338.1962 1.73
  348.1811 C19H26NO5+ 1 348.1805 1.66
  366.1916 C19H28NO6+ 1 366.1911 1.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  122.0601 28435.3 8
  122.0966 10730.9 3
  124.0757 4986.5 1
  125.06 5153.4 1
  150.0915 150035.6 42
  153.0913 8185.1 2
  168.1022 152914.8 43
  304.1917 6454.7 1
  320.1866 5167.3 1
  338.1968 10019.6 2
  348.1811 16364.6 4
  366.1916 3506801 999
//