ACCESSION: MSBNK-NaToxAq-NA003228
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2020.02.22
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 2300

CH$NAME: Erucifoline
CH$NAME: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO₆
CH$EXACT_MASS: 349.1525
CH$SMILES: C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
CH$IUPAC: InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+/m1/s1
CH$LINK: CHEBI 136462
CH$LINK: PUBCHEM CID:76308652
CH$LINK: INCHIKEY NOQVBHHOUTTZGE-LUZNJDLOSA-N
CH$LINK: CHEMSPIDER 31146617

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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.959 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1597
MS$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 2.14.1

PK$SPLASH: splash10-006x-9500000000-0b5bb9df7fec0dd5648c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.8
  67.0416 C4H5N+ 1 67.0417 -0.81
  67.0542 C5H7+ 1 67.0542 -0.4
  68.0494 C4H6N+ 1 68.0495 -1.35
  77.0386 C6H5+ 1 77.0386 0.17
  79.0543 C6H7+ 1 79.0542 0.7
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0335 C5H5O+ 1 81.0335 0.53
  81.0573 C5H7N+ 1 81.0573 -0.01
  81.07 C6H9+ 1 81.0699 1.08
  82.0652 C5H8N+ 1 82.0651 0.51
  83.0492 C5H7O+ 1 83.0491 0.16
  91.0543 C7H7+ 1 91.0542 0.45
  92.0495 C6H6N+ 1 92.0495 0.22
  93.0573 C6H7N+ 1 93.0573 -0.3
  93.0699 C7H9+ 1 93.0699 0.74
  94.0651 C6H8N+ 1 94.0651 0.17
  95.049 C6H7O+ 1 95.0491 -1.31
  95.073 C6H9N+ 1 95.073 0.96
  96.0808 C6H10N+ 1 96.0808 0.07
  97.0646 C6H9O+ 1 97.0648 -1.83
  103.0541 C8H7+ 1 103.0542 -0.76
  105.0573 C7H7N+ 1 105.0573 -0.34
  105.0699 C8H9+ 1 105.0699 0.5
  106.0651 C7H8N+ 1 106.0651 -0.34
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0648 C7H9O+ 1 109.0648 -0.33
  110.0601 C6H8NO+ 1 110.06 0.61
  110.0964 C7H12N+ 1 110.0964 -0.51
  111.0439 C6H7O2+ 1 111.0441 -1.26
  118.0651 C8H8N+ 1 118.0651 0.12
  119.0731 C8H9N+ 1 119.073 1.15
  120.0808 C8H10N+ 1 120.0808 0.39
  121.0647 C8H9O+ 1 121.0648 -0.69
  121.0887 C8H11N+ 1 121.0886 0.84
  122.0965 C8H12N+ 1 122.0964 0.46
  123.044 C7H7O2+ 1 123.0441 -0.53
  125.0597 C7H9O2+ 1 125.0597 0.22
  136.0757 C8H10NO+ 1 136.0757 0.38
  137.0597 C8H9O2+ 1 137.0597 0.08
  138.0913 C8H12NO+ 1 138.0913 -0.07
  220.1332 C13H18NO2+ 1 220.1332 -0.07
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.0385 2006.5 54
  67.0416 1661.9 45
  67.0542 21353.4 581
  68.0494 7532.8 205
  77.0386 7006 190
  79.0543 8098.1 220
  80.0495 14615.1 398
  81.0335 1233.8 33
  81.0573 4687.7 127
  81.07 5968.8 162
  82.0652 9160.1 249
  83.0492 4317.8 117
  91.0543 16040.4 437
  92.0495 4749.2 129
  93.0573 1923.4 52
  93.0699 12836.2 349
  94.0651 36663.8 999
  95.049 3622.7 98
  95.073 2658.6 72
  96.0808 19322.6 526
  97.0646 2447.4 66
  103.0541 6053.6 164
  105.0573 2792.8 76
  105.0699 3333.9 90
  106.0651 3898 106
  108.0808 8693.8 236
  109.0648 7893.6 215
  110.0601 1978.2 53
  110.0964 6994.1 190
  111.0439 2902.1 79
  118.0651 7632.8 207
  119.0731 2041.4 55
  120.0808 33108.7 902
  121.0647 2253.6 61
  121.0887 2912.6 79
  122.0965 8968.8 244
  123.044 2385.8 65
  125.0597 2236.6 60
  136.0757 2163 58
  137.0597 1364.6 37
  138.0913 14833.6 404
  220.1332 3951.9 107
//