ACCESSION: MSBNK-NaToxAq-NA000628
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 80%; 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 144

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 1.044 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1594
MS$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$SPLASH: splash10-006x-9500000000-eda96824700e651494d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.8
  55.054 C4H7+ 1 55.0542 -3.26
  65.0385 C5H5+ 1 65.0386 -1.9
  67.0415 C4H5N+ 1 67.0417 -1.96
  67.0541 C5H7+ 1 67.0542 -1.55
  68.0494 C4H6N+ 1 68.0495 -1.8
  69.0698 C5H9+ 1 69.0699 -1.79
  77.0386 C6H5+ 1 77.0386 -0.21
  79.0542 C6H7+ 1 79.0542 -0.52
  80.0495 C5H6N+ 1 80.0495 -0.31
  81.0573 C5H7N+ 1 81.0573 0.14
  81.0699 C6H9+ 1 81.0699 -0.27
  82.0651 C5H8N+ 1 82.0651 0.02
  83.0492 C5H7O+ 1 83.0491 1.25
  91.0542 C7H7+ 1 91.0542 -0.16
  92.0495 C6H6N+ 1 92.0495 0.09
  93.0573 C6H7N+ 1 93.0573 -0.44
  93.0699 C7H9+ 1 93.0699 -0.23
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.0491 C6H7O+ 1 95.0491 -0.11
  95.0729 C6H9N+ 1 95.073 -0.65
  96.0807 C6H10N+ 1 96.0808 -0.27
  97.0647 C6H9O+ 1 97.0648 -0.86
  103.0542 C8H7+ 1 103.0542 -0.71
  105.0447 C6H5N2+ 1 105.0447 -0.49
  105.07 C8H9+ 1 105.0699 1.35
  106.065 C7H8N+ 1 106.0651 -1.34
  107.0726 C7H9N+ 1 107.073 -3.48
  108.0807 C7H10N+ 1 108.0808 -0.27
  109.0648 C7H9O+ 1 109.0648 -0.07
  110.0602 C6H8NO+ 1 110.06 1.62
  110.0964 C7H12N+ 1 110.0964 -0.19
  111.0439 C6H7O2+ 1 111.0441 -0.95
  118.0651 C8H8N+ 1 118.0651 -0.43
  119.0729 C8H9N+ 1 119.073 -0.36
  120.0808 C8H10N+ 1 120.0808 -0.15
  121.0654 C8H9O+ 1 121.0648 4.64
  121.0888 C8H11N+ 1 121.0886 1.32
  122.0963 C8H12N+ 1 122.0964 -0.73
  123.0442 C7H7O2+ 1 123.0441 0.94
  125.0593 C7H9O2+ 1 125.0597 -3.19
  138.0913 C8H12NO+ 1 138.0913 -0.32
  164.1067 C10H14NO+ 1 164.107 -1.67
  220.1333 C13H18NO2+ 1 220.1332 0.25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0385 2310 55
  55.054 3804.9 91
  65.0385 2829.3 68
  67.0415 2694.3 64
  67.0541 25631.7 616
  68.0494 10040.9 241
  69.0698 1861 44
  77.0386 8781.3 211
  79.0542 10485.2 252
  80.0495 18535.4 445
  81.0573 4872.4 117
  81.0699 6644.9 159
  82.0651 12513.3 300
  83.0492 3858.8 92
  91.0542 19857.4 477
  92.0495 3473.9 83
  93.0573 3456.4 83
  93.0699 12082 290
  94.0651 41543.8 999
  95.0491 5728.2 137
  95.0729 3757.8 90
  96.0807 22184.8 533
  97.0647 2771.2 66
  103.0542 6767.6 162
  105.0447 6054.3 145
  105.07 3860 92
  106.065 4395.5 105
  107.0726 1741.3 41
  108.0807 7758.2 186
  109.0648 7395.3 177
  110.0602 2897.9 69
  110.0964 6607.5 158
  111.0439 2134.8 51
  118.0651 7258.7 174
  119.0729 2791.3 67
  120.0808 36705.4 882
  121.0654 1336.4 32
  121.0888 2761.1 66
  122.0963 11048.9 265
  123.0442 1851.7 44
  125.0593 1532.3 36
  138.0913 19511.2 469
  164.1067 1596 38
  220.1333 3108.6 74
//