ACCESSION: MSBNK-NaToxAq-NA000626
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-006x-9800000000-a47b4a7021fbd2d6ea03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.33
  65.0384 C5H5+ 1 65.0386 -2.37
  67.0416 C4H5N+ 1 67.0417 -0.94
  67.0542 C5H7+ 1 67.0542 -0.53
  68.0494 C4H6N+ 1 68.0495 -1.24
  69.0698 C5H9+ 1 69.0699 -0.68
  77.0386 C6H5+ 1 77.0386 0.09
  79.0543 C6H7+ 1 79.0542 0.44
  80.0495 C5H6N+ 1 80.0495 0.17
  81.0574 C5H7N+ 1 81.0573 0.89
  81.07 C6H9+ 1 81.0699 1.14
  82.0652 C5H8N+ 1 82.0651 0.39
  83.0493 C5H7O+ 1 83.0491 1.34
  91.0543 C7H7+ 1 91.0542 0.51
  92.0496 C6H6N+ 1 92.0495 1.66
  93.0569 C6H7N+ 1 93.0573 -4.38
  93.0699 C7H9+ 1 93.0699 0.59
  94.0652 C6H8N+ 1 94.0651 0.59
  95.0491 C6H7O+ 1 95.0491 -0.27
  95.0729 C6H9N+ 1 95.073 -0.57
  96.0808 C6H10N+ 1 96.0808 0.28
  97.0646 C6H9O+ 1 97.0648 -1.96
  103.0543 C8H7+ 1 103.0542 0.33
  105.0448 C6H5N2+ 1 105.0447 0.97
  105.0572 C7H7N+ 1 105.0573 -1.02
  105.0702 C8H9+ 1 105.0699 3.02
  106.0651 C7H8N+ 1 106.0651 -0.19
  107.073 C7H9N+ 1 107.073 0.58
  108.0808 C7H10N+ 1 108.0808 0.36
  109.0648 C7H9O+ 1 109.0648 0.35
  110.0598 C6H8NO+ 1 110.06 -2.54
  110.0965 C7H12N+ 1 110.0964 0.43
  111.0443 C6H7O2+ 1 111.0441 2.34
  118.0652 C8H8N+ 1 118.0651 0.79
  120.0809 C8H10N+ 1 120.0808 0.68
  121.0648 C8H9O+ 1 121.0648 0.29
  121.0886 C8H11N+ 1 121.0886 0.37
  122.0965 C8H12N+ 1 122.0964 0.89
  123.0442 C7H7O2+ 1 123.0441 0.94
  125.0597 C7H9O2+ 1 125.0597 -0.38
  136.0755 C8H10NO+ 1 136.0757 -1.08
  137.0599 C8H9O2+ 1 137.0597 1.41
  138.0914 C8H12NO+ 1 138.0913 0.46
  141.0548 C7H9O3+ 1 141.0546 1.36
  164.1074 C10H14NO+ 1 164.107 2.33
  220.1332 C13H18NO2+ 1 220.1332 -0.09
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.054 2447.2 45
  65.0384 1286 23
  67.0416 1512.1 27
  67.0542 20345.9 375
  68.0494 8843.7 163
  69.0698 1286.1 23
  77.0386 5558.1 102
  79.0543 7620 140
  80.0495 15105.2 279
  81.0574 3046.4 56
  81.07 6444.7 119
  82.0652 11532 213
  83.0493 4484.9 82
  91.0543 15160.7 280
  92.0496 2664.4 49
  93.0569 1653.4 30
  93.0699 14842.2 274
  94.0652 36740.1 678
  95.0491 3884.9 71
  95.0729 2977.7 55
  96.0808 23442 433
  97.0646 1763.9 32
  103.0543 7250.3 133
  105.0448 3564.2 65
  105.0572 1527.8 28
  105.0702 1459.6 26
  106.0651 4201.5 77
  107.073 2539.4 46
  108.0808 7759.7 143
  109.0648 8656.4 159
  110.0598 1953.8 36
  110.0965 7188.9 132
  111.0443 3243.8 59
  118.0652 8900.5 164
  120.0809 54064.3 999
  121.0648 3221.4 59
  121.0886 6165.6 113
  122.0965 11262.9 208
  123.0442 3322.7 61
  125.0597 2696.5 49
  136.0755 1328.4 24
  137.0599 2538.7 46
  138.0914 33030.8 610
  141.0548 2528 46
  164.1074 2710.6 50
  220.1332 4396 81
//