ACCESSION: MSBNK-NaToxAq-NA002677
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2256

CH$NAME: Erucifoline N-oxide
CH$NAME: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-15-oxido-3,6,11-trioxa-15-azoniatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO₇
CH$EXACT_MASS: 365.1475
CH$SMILES: C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO
CH$IUPAC: InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1
CH$LINK: CHEBI 136463
CH$LINK: PUBCHEM CID:132282054
CH$LINK: INCHIKEY IJAULDQGSBFPPG-HHXOVEJCSA-N
CH$LINK: CHEMSPIDER 76962854

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.127 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.1547
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1547
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 2.14.1

PK$SPLASH: splash10-014i-0209000000-261dc30d7a165681f8c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.35
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0652 C6H8N+ 1 94.0651 0.53
  95.073 C6H9N+ 1 95.073 0.35
  106.0651 C7H8N+ 1 106.0651 -0.69
  107.073 C7H9N+ 1 107.073 0.04
  108.0807 C7H10N+ 1 108.0808 -0.59
  109.0643 C7H9O+ 1 109.0648 -4.87
  112.0757 C6H10NO+ 1 112.0757 0.2
  118.0652 C8H8N+ 1 118.0651 0.26
  119.073 C8H9N+ 1 119.073 0.26
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0886 C8H11N+ 1 121.0886 -0.17
  122.0964 C8H12N+ 1 122.0964 -0.3
  123.1044 C8H13N+ 1 123.1043 1.2
  125.0598 C7H9O2+ 1 125.0597 0.69
  136.0757 C8H10NO+ 1 136.0757 0.2
  137.0599 C8H9O2+ 1 137.0597 1.13
  137.0835 C8H11NO+ 1 137.0835 -0.14
  138.0915 C8H12NO+ 1 138.0913 1.3
  140.1072 C8H14NO+ 1 140.107 1.37
  154.0863 C8H12NO2+ 1 154.0863 0.38
  164.107 C10H14NO+ 1 164.107 0.34
  165.0548 C9H9O3+ 1 165.0546 1.25
  165.0787 C9H11NO2+ 1 165.0784 1.86
  183.0653 C9H11O4+ 1 183.0652 0.54
  190.1224 C12H16NO+ 1 190.1226 -1.41
  218.1175 C13H16NO2+ 1 218.1176 -0.42
  220.1335 C13H18NO2+ 1 220.1332 1.25
  262.1436 C15H20NO3+ 1 262.1438 -0.63
  278.1389 C15H20NO4+ 1 278.1387 0.69
  288.1597 C17H22NO3+ 1 288.1594 0.93
  290.1378 C16H20NO4+ 1 290.1387 -2.92
  304.1553 C17H22NO4+ 1 304.1543 3.24
  338.1611 C17H24NO6+ 1 338.1598 3.68
  366.1548 C18H24NO7+ 1 366.1547 0.28
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  80.0495 1090.6 1
  93.0573 3827.1 4
  94.0652 6170 7
  95.073 7799.4 9
  106.0651 2932.1 3
  107.073 1360.8 1
  108.0807 4094.8 5
  109.0643 1351.1 1
  112.0757 2207.6 2
  118.0652 41136.1 51
  119.073 47245 58
  120.0808 30382.1 37
  121.0886 5235 6
  122.0964 4326 5
  123.1044 1254.3 1
  125.0598 1556.1 1
  136.0757 24970 31
  137.0599 1356.7 1
  137.0835 5348.8 6
  138.0915 7964.2 9
  140.1072 2226.5 2
  154.0863 16189.8 20
  164.107 2476.6 3
  165.0548 2611.6 3
  165.0787 1154.6 1
  183.0653 2053.4 2
  190.1224 1221.7 1
  218.1175 5936.9 7
  220.1335 1557.7 1
  262.1436 1484.6 1
  278.1389 4061 5
  288.1597 1486.3 1
  290.1378 1381.1 1
  304.1553 2194 2
  338.1611 3119.2 3
  366.1548 803876.6 999
//