ACCESSION: MSBNK-NaToxAq-NA002844
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
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 2300
CH$NAME: Erucifoline
CH$NAME: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO6
CH$EXACT_MASS: 349.1525
CH$SMILES: C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
CH$IUPAC: InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+/m1/s1
CH$LINK: CHEBI
136462
CH$LINK: PUBCHEM
CID:76308652
CH$LINK: INCHIKEY
NOQVBHHOUTTZGE-LUZNJDLOSA-N
CH$LINK: CHEMSPIDER
31146617
AC$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 35% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.960 min
AC$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$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0udi-0009000000-225b401553d1968e3cd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.45
93.0702 C7H9+ 1 93.0699 3.47
94.0651 C6H8N+ 1 94.0651 -0.52
96.0807 C6H10N+ 1 96.0808 -1.09
103.0543 C8H7+ 1 103.0542 0.81
109.0643 C7H9O+ 1 109.0648 -4.8
118.0651 C8H8N+ 1 118.0651 0
120.0807 C8H10N+ 1 120.0808 -0.43
121.0883 C8H11N+ 1 121.0886 -2.25
122.0965 C8H12N+ 1 122.0964 0.27
125.0601 C7H9O2+ 1 125.0597 3.13
138.0913 C8H12NO+ 1 138.0913 -0.25
141.0546 C7H9O3+ 1 141.0546 -0.05
164.1069 C10H14NO+ 1 164.107 -0.41
165.0549 C9H9O3+ 1 165.0546 1.71
322.1648 C17H24NO5+ 1 322.1649 -0.19
350.1597 C18H24NO6+ 1 350.1598 -0.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
79.0542 1022.3 1
93.0702 1518.9 1
94.0651 4125.1 4
96.0807 2419 2
103.0543 1538.2 1
109.0643 1239.6 1
118.0651 2559.6 2
120.0807 45429.8 47
121.0883 1921.8 2
122.0965 2308.8 2
125.0601 1271.3 1
138.0913 33339.8 35
141.0546 1818.7 1
164.1069 7117.9 7
165.0549 1136.7 1
322.1648 12964.5 13
350.1597 947089.6 999
//
