ACCESSION: MSBNK-NaToxAq-NA000479
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 30%; 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 114

CH$NAME: Erucifoline
CH$NAME: CID 75092738
CH$NAME: 9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.0^{5,7}.0^{15,18}]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO₆
CH$EXACT_MASS: 349.1525
CH$SMILES: CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
CH$IUPAC: InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3
CH$LINK: PUBCHEM CID:75092738
CH$LINK: INCHIKEY NOQVBHHOUTTZGE-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 0.954 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1595
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1598
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$SPLASH: splash10-00di-0904000000-0ae503acdd49859ff28d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0543 C8H7+ 1 103.0542 0.4
  118.0652 C8H8N+ 1 118.0651 0.25
  120.0808 C8H10N+ 1 120.0808 -0.03
  122.0965 C8H12N+ 1 122.0964 0.54
  138.0913 C8H12NO+ 1 138.0913 0.04
  164.1071 C10H14NO+ 1 164.107 0.52
  176.1069 C11H14NO+ 1 176.107 -0.46
  182.1177 C10H16NO2+ 1 182.1176 0.75
  280.1538 C15H22NO4+ 1 280.1543 -1.93
  320.1496 C17H22NO5+ 1 320.1492 1.13
  322.1649 C17H24NO5+ 1 322.1649 0.1
  350.1588 C18H24NO6+ 1 350.1598 -2.76
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  103.0543 4027.8 53
  118.0652 8329.5 111
  120.0808 73591.3 981
  122.0965 7323.5 97
  138.0913 36884.2 492
  164.1071 33763.1 450
  176.1069 1828.1 24
  182.1177 15411.1 205
  280.1538 3830.7 51
  320.1496 8810.8 117
  322.1649 74874.5 999
  350.1588 2073.5 27
//