ACCESSION: MSBNK-NaToxAq-NA000526
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0udi-0509000000-d8f4395ce6d92d687a5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.81
  93.0699 C7H9+ 1 93.0699 0.25
  94.0652 C6H8N+ 1 94.0651 0.64
  95.0495 C6H7O+ 1 95.0491 3.31
  96.0808 C6H10N+ 1 96.0808 -0.16
  103.0542 C8H7+ 1 103.0542 -0.65
  110.0963 C7H12N+ 1 110.0964 -0.76
  118.065 C8H8N+ 1 118.0651 -0.65
  120.0808 C8H10N+ 1 120.0808 0.03
  121.0884 C8H11N+ 1 121.0886 -1.6
  122.0964 C8H12N+ 1 122.0964 0.05
  138.0913 C8H12NO+ 1 138.0913 -0.13
  141.0546 C7H9O3+ 1 141.0546 0.17
  164.1069 C10H14NO+ 1 164.107 -0.36
  322.1651 C17H24NO5+ 1 322.1649 0.56
  350.1599 C18H24NO6+ 1 350.1598 0.27
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  80.0495 1338.2 13
  93.0699 3377.3 33
  94.0652 3610.6 35
  95.0495 767.6 7
  96.0808 2286.1 22
  103.0542 1260.3 12
  110.0963 1009 9
  118.065 1758.3 17
  120.0808 32112 314
  121.0884 1367.6 13
  122.0964 2015.6 19
  138.0913 22694.9 222
  141.0546 932.9 9
  164.1069 4369.4 42
  322.1651 3203.7 31
  350.1599 102041.7 999
//