ACCESSION: MSBNK-NaToxAq-NA003063
RECORD_TITLE: Erucifoline N-oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 1.120 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$SPLASH: splash10-00kf-7900000000-248ce7fd788174407bef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.63
  67.0415 C4H5N+ 1 67.0417 -2.29
  67.0542 C5H7+ 1 67.0542 -1.08
  68.0497 C4H6N+ 1 68.0495 3.02
  69.0334 C4H5O+ 1 69.0335 -1.9
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0542 C6H7+ 1 79.0542 0.12
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0336 C5H5O+ 1 81.0335 1.76
  81.0573 C5H7N+ 1 81.0573 -0.29
  81.07 C6H9+ 1 81.0699 0.99
  82.0653 C5H8N+ 1 82.0651 1.62
  83.0491 C5H7O+ 1 83.0491 -0.85
  84.0445 C4H6NO+ 1 84.0444 1.69
  91.0543 C7H7+ 1 91.0542 0.95
  92.0496 C6H6N+ 1 92.0495 0.97
  93.0574 C6H7N+ 1 93.0573 0.6
  93.07 C7H9+ 1 93.0699 1.39
  94.0652 C6H8N+ 1 94.0651 0.33
  95.0492 C6H7O+ 1 95.0491 0.38
  95.0729 C6H9N+ 1 95.073 -0.08
  96.0442 C5H6NO+ 1 96.0444 -1.67
  96.0806 C6H10N+ 1 96.0808 -2.08
  97.0649 C6H9O+ 1 97.0648 1.63
  98.0601 C5H8NO+ 1 98.06 0.63
  105.0697 C8H9+ 1 105.0699 -1.46
  106.0652 C7H8N+ 1 106.0651 0.6
  107.0729 C7H9N+ 1 107.073 -0.83
  108.0808 C7H10N+ 1 108.0808 0.25
  109.0647 C7H9O+ 1 109.0648 -0.54
  109.0883 C7H11N+ 1 109.0886 -2.97
  110.0602 C6H8NO+ 1 110.06 1.44
  111.0439 C6H7O2+ 1 111.0441 -0.98
  112.0757 C6H10NO+ 1 112.0757 0.41
  117.0573 C8H7N+ 1 117.0573 -0.09
  118.0652 C8H8N+ 1 118.0651 0.5
  119.073 C8H9N+ 1 119.073 0.57
  120.0808 C8H10N+ 1 120.0808 0.58
  121.0649 C8H9O+ 1 121.0648 0.69
  121.0888 C8H11N+ 1 121.0886 1.59
  122.0965 C8H12N+ 1 122.0964 0.59
  123.0442 C7H7O2+ 1 123.0441 0.83
  123.0807 C8H11O+ 1 123.0804 2.12
  125.0597 C7H9O2+ 1 125.0597 -0.33
  130.0655 C9H8N+ 1 130.0651 2.56
  132.0808 C9H10N+ 1 132.0808 -0.02
  134.0963 C9H12N+ 1 134.0964 -0.93
  136.0758 C8H10NO+ 1 136.0757 0.49
  138.0917 C8H12NO+ 1 138.0913 2.8
  139.0752 C8H11O2+ 1 139.0754 -1.35
  141.055 C7H9O3+ 1 141.0546 3.04
  144.0809 C10H10N+ 1 144.0808 0.66
  146.0969 C10H12N+ 1 146.0964 3.03
  158.0958 C11H12N+ 1 158.0964 -3.95
  164.107 C10H14NO+ 1 164.107 -0.14
  172.1127 C12H14N+ 1 172.1121 3.53
  190.1227 C12H16NO+ 1 190.1226 0.43
  204.1022 C12H14NO2+ 1 204.1019 1.41
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  53.0385 3515.6 29
  67.0415 1335.8 11
  67.0542 5536.5 46
  68.0497 1130 9
  69.0334 1286.3 10
  77.0386 1893.2 15
  79.0542 4929.4 41
  80.0495 15181.5 127
  81.0336 2923.5 24
  81.0573 2321.7 19
  81.07 5179.2 43
  82.0653 2293.7 19
  83.0491 2098 17
  84.0445 1146.9 9
  91.0543 10555.8 88
  92.0496 2258 19
  93.0574 45713.1 385
  93.07 3057.7 25
  94.0652 118520.9 999
  95.0492 2417.9 20
  95.0729 5479.6 46
  96.0442 1717.4 14
  96.0806 1297.7 10
  97.0649 1744.8 14
  98.0601 2788.2 23
  105.0697 2069.1 17
  106.0652 10034.5 84
  107.0729 2394.7 20
  108.0808 19881.3 167
  109.0647 7769.7 65
  109.0883 1351.7 11
  110.0602 1632.7 13
  111.0439 2171.6 18
  112.0757 3218.3 27
  117.0573 4192.7 35
  118.0652 61730.1 520
  119.073 37812.2 318
  120.0808 51447.5 433
  121.0649 2356.5 19
  121.0888 1153.3 9
  122.0965 5368.9 45
  123.0442 3485.7 29
  123.0807 1699 14
  125.0597 2461 20
  130.0655 1511.9 12
  132.0808 2665.3 22
  134.0963 1290.2 10
  136.0758 60357.3 508
  138.0917 5155.2 43
  139.0752 3843 32
  141.055 1827.2 15
  144.0809 1402.5 11
  146.0969 2792.6 23
  158.0958 1271 10
  164.107 3314.2 27
  172.1127 1574.9 13
  190.1227 1194.8 10
  204.1022 992.5 8
//