ACCESSION: MSBNK-NaToxAq-NA000576
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 45%; 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 134

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 1.052 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1595
MS$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$SPLASH: splash10-0uki-2905000000-6b181901e6e8314877e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.91
  68.0495 C4H6N+ 1 68.0495 0.96
  79.0543 C6H7+ 1 79.0542 0.45
  80.0495 C5H6N+ 1 80.0495 -0.12
  81.0699 C6H9+ 1 81.0699 0.38
  82.0652 C5H8N+ 1 82.0651 1.12
  83.0489 C5H7O+ 1 83.0491 -2.62
  91.0543 C7H7+ 1 91.0542 0.42
  93.0699 C7H9+ 1 93.0699 0.16
  94.0652 C6H8N+ 1 94.0651 0.29
  95.0493 C6H7O+ 1 95.0491 1.25
  95.0855 C7H11+ 1 95.0855 -0.52
  96.0808 C6H10N+ 1 96.0808 -0.07
  103.0542 C8H7+ 1 103.0542 -0.61
  106.0652 C7H8N+ 1 106.0651 0.76
  108.0808 C7H10N+ 1 108.0808 -0.23
  109.0647 C7H9O+ 1 109.0648 -0.68
  110.0601 C6H8NO+ 1 110.06 0.25
  110.0964 C7H12N+ 1 110.0964 0.03
  111.044 C6H7O2+ 1 111.0441 -0.32
  118.0651 C8H8N+ 1 118.0651 -0.17
  119.073 C8H9N+ 1 119.073 0.8
  120.0808 C8H10N+ 1 120.0808 0.3
  121.0649 C8H9O+ 1 121.0648 1.3
  121.0887 C8H11N+ 1 121.0886 0.69
  122.0965 C8H12N+ 1 122.0964 0.63
  123.0439 C7H7O2+ 1 123.0441 -1.12
  125.0599 C7H9O2+ 1 125.0597 1.38
  136.0754 C8H10NO+ 1 136.0757 -1.89
  136.112 C9H14N+ 1 136.1121 -0.38
  138.0913 C8H12NO+ 1 138.0913 0.06
  139.0756 C8H11O2+ 1 139.0754 1.83
  141.0547 C7H9O3+ 1 141.0546 0.63
  146.0966 C10H12N+ 1 146.0964 1.37
  148.1116 C10H14N+ 1 148.1121 -3.42
  149.0597 C9H9O2+ 1 149.0597 -0.24
  151.0748 C9H11O2+ 1 151.0754 -3.61
  164.107 C10H14NO+ 1 164.107 0.14
  165.0548 C9H9O3+ 1 165.0546 0.87
  182.117 C10H16NO2+ 1 182.1176 -3.2
  192.1015 C11H14NO2+ 1 192.1019 -2.24
  220.1324 C13H18NO2+ 1 220.1332 -3.64
  322.1645 C17H24NO5+ 1 322.1649 -1.17
  350.1599 C18H24NO6+ 1 350.1598 0.24
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0542 3466.9 23
  68.0495 3069 20
  79.0543 2593.5 17
  80.0495 6223 41
  81.0699 2188.1 14
  82.0652 4959.3 33
  83.0489 1368.5 9
  91.0543 4351 29
  93.0699 13069.7 87
  94.0652 16515.2 110
  95.0493 1574.5 10
  95.0855 1252.2 8
  96.0808 11528.9 76
  103.0542 5389.7 35
  106.0652 3142.4 20
  108.0808 4677.6 31
  109.0647 3259.5 21
  110.0601 2832.9 18
  110.0964 5960.1 39
  111.044 1775.6 11
  118.0651 5511.9 36
  119.073 1440.8 9
  120.0808 95760.2 638
  121.0649 1870.7 12
  121.0887 4010.2 26
  122.0965 8272.7 55
  123.0439 2117.5 14
  125.0599 2717.4 18
  136.0754 2041.8 13
  136.112 1126.7 7
  138.0913 79925.7 532
  139.0756 1216 8
  141.0547 4720.2 31
  146.0966 1174.8 7
  148.1116 1163.2 7
  149.0597 1881.7 12
  151.0748 1744.2 11
  164.107 17309.5 115
  165.0548 3668.2 24
  182.117 2835.7 18
  192.1015 1074.9 7
  220.1324 2591.4 17
  322.1645 9546.4 63
  350.1599 149812.5 999
//