ACCESSION: MSBNK-NaToxAq-NA000528
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 50%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0fki-2902000000-7c9da613af93cdfe28ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.01
  80.0496 C5H6N+ 1 80.0495 1.01
  93.0699 C7H9+ 1 93.0699 0.17
  94.065 C6H8N+ 1 94.0651 -0.82
  95.0491 C6H7O+ 1 95.0491 -0.22
  96.0808 C6H10N+ 1 96.0808 0.47
  110.0964 C7H12N+ 1 110.0964 -0.69
  118.0648 C8H8N+ 1 118.0651 -2.46
  120.0809 C8H10N+ 1 120.0808 0.66
  121.0883 C8H11N+ 1 121.0886 -2.35
  122.0965 C8H12N+ 1 122.0964 0.98
  138.0913 C8H12NO+ 1 138.0913 -0.13
  141.0551 C7H9O3+ 1 141.0546 3.63
  164.1071 C10H14NO+ 1 164.107 0.57
  322.1644 C17H24NO5+ 1 322.1649 -1.62
  350.1598 C18H24NO6+ 1 350.1598 0.1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0543 2213.6 91
  80.0496 2270.8 93
  93.0699 3928.6 162
  94.065 5959.7 245
  95.0491 1287.8 53
  96.0808 3386.4 139
  110.0964 1350.8 55
  118.0648 1740.7 71
  120.0809 24220.8 999
  121.0883 1015.9 41
  122.0965 2498 103
  138.0913 21327.5 879
  141.0551 1712 70
  164.1071 4820.2 198
  322.1644 1718.8 70
  350.1598 17362.4 716
//