ACCESSION: MSBNK-NaToxAq-NA000527
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 35%; 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 124
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 1.109 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$SPLASH: splash10-00di-0903000000-024b53f846060d4652cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0808 C6H10N+ 1 96.0808 -0.16
103.0542 C8H7+ 1 103.0542 -0.58
106.0651 C7H8N+ 1 106.0651 -0.18
108.0807 C7H10N+ 1 108.0808 -0.64
110.0965 C7H12N+ 1 110.0964 0.49
118.0651 C8H8N+ 1 118.0651 0.13
120.0808 C8H10N+ 1 120.0808 -0.1
121.0886 C8H11N+ 1 121.0886 -0.02
122.0964 C8H12N+ 1 122.0964 -0.27
138.0913 C8H12NO+ 1 138.0913 -0.13
141.0546 C7H9O3+ 1 141.0546 0.17
156.1017 C8H14NO2+ 1 156.1019 -1.16
164.107 C10H14NO+ 1 164.107 0.11
165.0547 C9H9O3+ 1 165.0546 0.47
176.1071 C11H14NO+ 1 176.107 0.34
182.1176 C10H16NO2+ 1 182.1176 0.1
280.1544 C15H22NO4+ 1 280.1543 0.08
292.1541 C16H22NO4+ 1 292.1543 -0.85
294.1335 C15H20NO5+ 1 294.1336 -0.38
320.1494 C17H22NO5+ 1 320.1492 0.44
322.1649 C17H24NO5+ 1 322.1649 0.09
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
96.0808 957.1 10
103.0542 4087.6 45
106.0651 4190.3 46
108.0807 1445.6 16
110.0965 2377.8 26
118.0651 10964.9 122
120.0808 89543.5 999
121.0886 2575.4 28
122.0964 9737 108
138.0913 44459.4 496
141.0546 3154.9 35
156.1017 1854.7 20
164.107 41773 466
165.0547 3153.7 35
176.1071 2502.8 27
182.1176 18830.8 210
280.1544 5495.8 61
292.1541 3348.4 37
294.1335 3096.8 34
320.1494 11010.9 122
322.1649 89152.9 994
//
