ACCESSION: MSBNK-NaToxAq-NA003426
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 95%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 1.123 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.1545
MS$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$SPLASH: splash10-0006-9700000000-e76b8cdd7de6df2115a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.51
  65.0385 C5H5+ 1 65.0386 -1.08
  66.0465 C5H6+ 1 66.0464 1.48
  67.0417 C4H5N+ 1 67.0417 1.05
  67.0543 C5H7+ 1 67.0542 0.67
  68.0494 C4H6N+ 1 68.0495 -1.2
  69.0335 C4H5O+ 1 69.0335 0.44
  77.0386 C6H5+ 1 77.0386 0.61
  79.0543 C6H7+ 1 79.0542 1.39
  80.0496 C5H6N+ 1 80.0495 1.08
  81.0337 C5H5O+ 1 81.0335 2.31
  81.0575 C5H7N+ 1 81.0573 1.96
  81.0699 C6H9+ 1 81.0699 0.32
  82.0652 C5H8N+ 1 82.0651 1.32
  83.0492 C5H7O+ 1 83.0491 0.21
  84.0445 C4H6NO+ 1 84.0444 1.64
  91.0543 C7H7+ 1 91.0542 1.14
  92.0495 C6H6N+ 1 92.0495 0.63
  93.0574 C6H7N+ 1 93.0573 1.1
  93.0699 C7H9+ 1 93.0699 0.74
  94.0652 C6H8N+ 1 94.0651 0.84
  95.0493 C6H7O+ 1 95.0491 1.85
  95.073 C6H9N+ 1 95.073 0.91
  95.0854 C7H11+ 1 95.0855 -1.53
  96.0446 C5H6NO+ 1 96.0444 1.7
  97.0647 C6H9O+ 1 97.0648 -0.85
  98.06 C5H8NO+ 1 98.06 -0.72
  103.0544 C8H7+ 1 103.0542 1.23
  105.07 C8H9+ 1 105.0699 1.58
  106.0652 C7H8N+ 1 106.0651 0.95
  107.073 C7H9N+ 1 107.073 0.52
  108.0442 C6H6NO+ 1 108.0444 -1.44
  108.0808 C7H10N+ 1 108.0808 0.59
  109.0649 C7H9O+ 1 109.0648 1.07
  110.0596 C6H8NO+ 1 110.06 -3.83
  111.0442 C6H7O2+ 1 111.0441 1.63
  117.0575 C8H7N+ 1 117.0573 1.72
  118.0652 C8H8N+ 1 118.0651 0.74
  119.073 C8H9N+ 1 119.073 0.74
  120.0809 C8H10N+ 1 120.0808 0.81
  121.0652 C8H9O+ 1 121.0648 3.07
  122.097 C8H12N+ 1 122.0964 4.76
  123.0441 C7H7O2+ 1 123.0441 0.13
  125.0597 C7H9O2+ 1 125.0597 -0.04
  131.0735 C9H9N+ 1 131.073 4.06
  132.0811 C9H10N+ 1 132.0808 2.18
  134.0965 C9H12N+ 1 134.0964 0.22
  136.0758 C8H10NO+ 1 136.0757 0.96
  138.0917 C8H12NO+ 1 138.0913 2.38
  139.0752 C8H11O2+ 1 139.0754 -1.44
  144.0811 C10H10N+ 1 144.0808 2.27
  146.0962 C10H12N+ 1 146.0964 -1.53
  164.1065 C10H14NO+ 1 164.107 -2.83
  172.1126 C12H14N+ 1 172.1121 3.32
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  53.0385 3180.5 19
  65.0385 2269.7 14
  66.0465 3378.8 21
  67.0417 3130.5 19
  67.0543 9322.8 58
  68.0494 1729.3 10
  69.0335 1377.6 8
  77.0386 5026.9 31
  79.0543 10392.5 65
  80.0496 29318.9 184
  81.0337 3730.3 23
  81.0575 3461.7 21
  81.0699 5615.3 35
  82.0652 2983.3 18
  83.0492 2803.4 17
  84.0445 1380 8
  91.0543 15628.7 98
  92.0495 6871.1 43
  93.0574 50482.2 317
  93.0699 3797.7 23
  94.0652 158932.3 999
  95.0493 3294.7 20
  95.073 3064.1 19
  95.0854 1073.8 6
  96.0446 1472.9 9
  97.0647 1716.2 10
  98.06 1691.2 10
  103.0544 2836.3 17
  105.07 2368.1 14
  106.0652 15398 96
  107.073 3237.4 20
  108.0442 2530.5 15
  108.0808 24339.2 152
  109.0649 8439.4 53
  110.0596 1887.8 11
  111.0442 2286.6 14
  117.0575 9158.6 57
  118.0652 79143.2 497
  119.073 24726.4 155
  120.0809 50523.5 317
  121.0652 1588.5 9
  122.097 1778 11
  123.0441 2245.3 14
  125.0597 1622.9 10
  131.0735 1417.3 8
  132.0811 2062.4 12
  134.0965 2028.7 12
  136.0758 45286.7 284
  138.0917 1793 11
  139.0752 1298.7 8
  144.0811 2798.8 17
  146.0962 2560.5 16
  164.1065 1477.3 9
  172.1126 1439.7 9
//