ACCESSION: MSBNK-NaToxAq-NA000529
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 45%; 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 124

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 1.109 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1596
MS$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$SPLASH: splash10-00di-0903000000-ae691476e6ad0e7f782f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0544 C8H7+ 1 103.0542 1.79
  106.065 C7H8N+ 1 106.0651 -1.12
  108.0808 C7H10N+ 1 108.0808 -0.08
  118.0651 C8H8N+ 1 118.0651 -0.32
  120.0808 C8H10N+ 1 120.0808 0.03
  122.0963 C8H12N+ 1 122.0964 -1.08
  138.0913 C8H12NO+ 1 138.0913 -0.57
  141.0549 C7H9O3+ 1 141.0546 2.22
  156.1016 C8H14NO2+ 1 156.1019 -1.94
  164.107 C10H14NO+ 1 164.107 0.11
  165.054 C9H9O3+ 1 165.0546 -3.97
  176.1066 C11H14NO+ 1 176.107 -2.25
  182.1175 C10H16NO2+ 1 182.1176 -0.07
  280.1534 C15H22NO4+ 1 280.1543 -3.3
  292.1541 C16H22NO4+ 1 292.1543 -0.64
  294.1345 C15H20NO5+ 1 294.1336 3.15
  320.1495 C17H22NO5+ 1 320.1492 0.82
  322.1648 C17H24NO5+ 1 322.1649 -0.39
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  103.0544 2501.2 63
  106.065 2139.2 54
  108.0808 1463.1 36
  118.0651 5174.2 130
  120.0808 38556.4 974
  122.0963 3925.9 99
  138.0913 16708.3 422
  141.0549 1636.1 41
  156.1016 1322.5 33
  164.107 17101.1 432
  165.054 1516.2 38
  176.1066 1128.2 28
  182.1175 9666.1 244
  280.1534 2042.4 51
  292.1541 1509 38
  294.1345 1202.1 30
  320.1495 4423.8 111
  322.1648 39527.8 999
//