ACCESSION: MSBNK-NaToxAq-NA000675
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 70%; 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 154

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 1.053 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1596
MS$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$SPLASH: splash10-00di-0903000000-1694ee564cf65f107dcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0653 C6H8N+ 1 94.0651 1.57
  103.0543 C8H7+ 1 103.0542 0.35
  106.0651 C7H8N+ 1 106.0651 0.14
  108.0807 C7H10N+ 1 108.0808 -0.26
  109.0649 C7H9O+ 1 109.0648 1.13
  110.0599 C6H8NO+ 1 110.06 -0.99
  110.0964 C7H12N+ 1 110.0964 0.04
  117.0572 C8H7N+ 1 117.0573 -0.47
  118.0652 C8H8N+ 1 118.0651 0.33
  120.0808 C8H10N+ 1 120.0808 0.42
  121.0647 C8H9O+ 1 121.0648 -0.52
  121.0887 C8H11N+ 1 121.0886 0.5
  122.0964 C8H12N+ 1 122.0964 0.07
  123.044 C7H7O2+ 1 123.0441 -0.25
  123.0801 C8H11O+ 1 123.0804 -3.05
  125.0597 C7H9O2+ 1 125.0597 0.27
  134.0965 C9H12N+ 1 134.0964 0.3
  136.076 C8H10NO+ 1 136.0757 2.33
  136.1121 C9H14N+ 1 136.1121 0.36
  137.0596 C8H9O2+ 1 137.0597 -0.46
  138.0914 C8H12NO+ 1 138.0913 0.13
  139.075 C8H11O2+ 1 139.0754 -2.5
  139.0992 C8H13NO+ 1 139.0992 0.2
  141.0546 C7H9O3+ 1 141.0546 -0.09
  146.0965 C10H12N+ 1 146.0964 0.35
  148.1122 C10H14N+ 1 148.1121 0.72
  149.0597 C9H9O2+ 1 149.0597 0.09
  149.0831 C9H11NO+ 1 149.0835 -2.92
  151.0754 C9H11O2+ 1 151.0754 0.26
  156.1022 C8H14NO2+ 1 156.1019 1.96
  164.107 C10H14NO+ 1 164.107 -0.09
  165.0547 C9H9O3+ 1 165.0546 0.36
  167.07 C9H11O3+ 1 167.0703 -1.56
  174.0912 C11H12NO+ 1 174.0913 -0.85
  176.1072 C11H14NO+ 1 176.107 1.25
  182.0808 C9H12NO3+ 1 182.0812 -1.78
  182.1176 C10H16NO2+ 1 182.1176 0.1
  192.1018 C11H14NO2+ 1 192.1019 -0.3
  206.118 C12H16NO2+ 1 206.1176 2.24
  208.0966 C11H14NO3+ 1 208.0968 -1.18
  210.113 C11H16NO3+ 1 210.1125 2.68
  220.1329 C13H18NO2+ 1 220.1332 -1.17
  232.1325 C14H18NO2+ 1 232.1332 -2.89
  278.1388 C15H20NO4+ 1 278.1387 0.37
  280.1543 C15H22NO4+ 1 280.1543 -0.16
  292.1546 C16H22NO4+ 1 292.1543 0.91
  294.1338 C15H20NO5+ 1 294.1336 0.54
  302.139 C17H20NO4+ 1 302.1387 0.89
  306.1332 C16H20NO5+ 1 306.1336 -1.44
  306.1695 C17H24NO4+ 1 306.17 -1.47
  320.1494 C17H22NO5+ 1 320.1492 0.59
  322.165 C17H24NO5+ 1 322.1649 0.23
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  94.0653 1336.8 7
  103.0543 10767.2 61
  106.0651 8699.4 50
  108.0807 3190.4 18
  109.0649 2755.7 15
  110.0599 1075.5 6
  110.0964 4087.3 23
  117.0572 1741.5 10
  118.0652 23355.2 134
  120.0808 165046.3 948
  121.0647 4325.1 24
  121.0887 4461.2 25
  122.0964 16251.3 93
  123.044 5360.7 30
  123.0801 1497.4 8
  125.0597 2567.5 14
  134.0965 2073.4 11
  136.076 3747.7 21
  136.1121 5257.2 30
  137.0596 2820.1 16
  138.0914 76229.5 438
  139.075 1836 10
  139.0992 1149.7 6
  141.0546 6838.9 39
  146.0965 6491.8 37
  148.1122 5215.4 29
  149.0597 2772.6 15
  149.0831 1513.9 8
  151.0754 1770.8 10
  156.1022 3315.4 19
  164.107 84569.5 486
  165.0547 6498.2 37
  167.07 1493.9 8
  174.0912 4103.3 23
  176.1072 5197.5 29
  182.0808 2967.1 17
  182.1176 41539.6 238
  192.1018 4186.1 24
  206.118 1327.4 7
  208.0966 2996 17
  210.113 2108 12
  220.1329 5076.1 29
  232.1325 1292.1 7
  278.1388 5639.1 32
  280.1543 9147.1 52
  292.1546 7542.2 43
  294.1338 5016.9 28
  302.139 11469.1 65
  306.1332 2126 12
  306.1695 3428.2 19
  320.1494 21757.6 125
  322.165 173750.6 999
//