ACCESSION: MSBNK-NaToxAq-NA000579
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 50%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-0903000000-3d0c23cf63e1d6ea7925
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0647 C6H8N+ 1 94.0651 -4.49
  96.081 C6H10N+ 1 96.0808 2.63
  103.0542 C8H7+ 1 103.0542 -0.16
  106.0652 C7H8N+ 1 106.0651 0.4
  108.0807 C7H10N+ 1 108.0808 -0.52
  109.0647 C7H9O+ 1 109.0648 -1.09
  110.0601 C6H8NO+ 1 110.06 0.18
  110.0964 C7H12N+ 1 110.0964 0.17
  111.0443 C6H7O2+ 1 111.0441 2.02
  117.0573 C8H7N+ 1 117.0573 -0.38
  118.0651 C8H8N+ 1 118.0651 -0.04
  120.0808 C8H10N+ 1 120.0808 0.05
  121.0648 C8H9O+ 1 121.0648 -0.27
  121.0887 C8H11N+ 1 121.0886 0.82
  122.0963 C8H12N+ 1 122.0964 -0.81
  123.0443 C7H7O2+ 1 123.0441 1.74
  123.0806 C8H11O+ 1 123.0804 0.92
  125.06 C7H9O2+ 1 125.0597 2.29
  134.0962 C9H12N+ 1 134.0964 -1.71
  136.0757 C8H10NO+ 1 136.0757 0.24
  136.112 C9H14N+ 1 136.1121 -0.61
  137.0602 C8H9O2+ 1 137.0597 3.7
  138.0913 C8H12NO+ 1 138.0913 -0.27
  139.0753 C8H11O2+ 1 139.0754 -0.36
  140.1065 C8H14NO+ 1 140.107 -3.59
  141.0546 C7H9O3+ 1 141.0546 -0.02
  146.0965 C10H12N+ 1 146.0964 0.43
  148.1121 C10H14N+ 1 148.1121 0.39
  149.0597 C9H9O2+ 1 149.0597 0.07
  149.0834 C9H11NO+ 1 149.0835 -1.1
  151.0755 C9H11O2+ 1 151.0754 0.64
  156.102 C8H14NO2+ 1 156.1019 0.55
  164.107 C10H14NO+ 1 164.107 -0.23
  165.0543 C9H9O3+ 1 165.0546 -1.81
  167.0705 C9H11O3+ 1 167.0703 1.14
  174.0918 C11H12NO+ 1 174.0913 2.39
  176.107 C11H14NO+ 1 176.107 -0.07
  182.0814 C9H12NO3+ 1 182.0812 1.38
  182.1176 C10H16NO2+ 1 182.1176 -0.01
  192.1021 C11H14NO2+ 1 192.1019 1.01
  208.0965 C11H14NO3+ 1 208.0968 -1.63
  220.1335 C13H18NO2+ 1 220.1332 1.35
  246.1482 C15H20NO2+ 1 246.1489 -2.64
  250.1045 C10H18O7+ 2 250.1047 -0.88
  276.1226 C15H18NO4+ 1 276.123 -1.54
  278.1388 C15H20NO4+ 1 278.1387 0.36
  280.1541 C15H22NO4+ 1 280.1543 -0.71
  292.1542 C16H22NO4+ 1 292.1543 -0.47
  294.1332 C15H20NO5+ 1 294.1336 -1.24
  302.1386 C17H20NO4+ 1 302.1387 -0.15
  306.1335 C16H20NO5+ 1 306.1336 -0.18
  306.1707 C17H24NO4+ 1 306.17 2.18
  320.1493 C17H22NO5+ 1 320.1492 0.04
  322.1649 C17H24NO5+ 1 322.1649 -0.13
  332.1483 C18H22NO5+ 1 332.1492 -2.88
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  94.0647 1175.2 6
  96.081 1704.3 9
  103.0542 12256.1 66
  106.0652 8606 46
  108.0807 3548.9 19
  109.0647 4219.8 22
  110.0601 1476.5 8
  110.0964 4612.4 24
  111.0443 1744.1 9
  117.0573 2926 15
  118.0651 24279.5 131
  120.0808 177005.3 959
  121.0648 4033.7 21
  121.0887 4366 23
  122.0963 18343.2 99
  123.0443 2104.5 11
  123.0806 2250.3 12
  125.06 1941.8 10
  134.0962 2612 14
  136.0757 3029.1 16
  136.112 6693.5 36
  137.0602 2402.3 13
  138.0913 82764.4 448
  139.0753 2144 11
  140.1065 1205.1 6
  141.0546 5876.9 31
  146.0965 8091.6 43
  148.1121 5051.9 27
  149.0597 2895.7 15
  149.0834 1965.8 10
  151.0755 1804.4 9
  156.102 4842 26
  164.107 84784.3 459
  165.0543 5378.4 29
  167.0705 2587.5 14
  174.0918 3404 18
  176.107 3997.8 21
  182.0814 3235 17
  182.1176 42608.2 230
  192.1021 4925.3 26
  208.0965 3069.5 16
  220.1335 5622.2 30
  246.1482 2910.7 15
  250.1045 1016.8 5
  276.1226 1260.4 6
  278.1388 5148.2 27
  280.1541 11901 64
  292.1542 7133.3 38
  294.1332 5615.2 30
  302.1386 10577.8 57
  306.1335 1544.8 8
  306.1707 3247.4 17
  320.1493 21801.9 118
  322.1649 184363.7 999
  332.1483 1380.2 7
//