ACCESSION: MSBNK-NaToxAq-NA000630
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 90%; 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 144
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 1.044 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1594
MS$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$SPLASH: splash10-00kf-9400000000-bb4bf905a1ababd6bb22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.3
67.0541 C5H7+ 1 67.0542 -2.01
68.0493 C4H6N+ 1 68.0495 -2.24
77.0385 C6H5+ 1 77.0386 -1.4
79.0543 C6H7+ 1 79.0542 0.83
80.0495 C5H6N+ 1 80.0495 0.36
81.0572 C5H7N+ 1 81.0573 -0.99
82.0651 C5H8N+ 1 82.0651 -0.63
83.0492 C5H7O+ 1 83.0491 0.79
91.0543 C7H7+ 1 91.0542 0.34
93.0698 C7H9+ 1 93.0699 -0.97
94.0652 C6H8N+ 1 94.0651 0.34
96.0809 C6H10N+ 1 96.0808 1.55
103.0543 C8H7+ 1 103.0542 0.7
105.0448 C6H5N2+ 1 105.0447 0.97
106.0654 C7H8N+ 1 106.0651 2.4
108.0808 C7H10N+ 1 108.0808 0.22
109.0645 C7H9O+ 1 109.0648 -2.45
118.0655 C8H8N+ 1 118.0651 2.99
120.0808 C8H10N+ 1 120.0808 0.23
122.0963 C8H12N+ 1 122.0964 -1.11
138.0908 C8H12NO+ 1 138.0913 -3.63
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0385 1825 159
67.0541 7453.2 653
68.0493 1988.2 174
77.0385 3029.2 265
79.0543 2213.7 193
80.0495 3621.2 317
81.0572 1262.2 110
82.0651 2713.7 237
83.0492 1088.5 95
91.0543 4932.9 432
93.0698 2458.4 215
94.0652 11402 999
96.0809 3829.6 335
103.0543 1889.6 165
105.0448 1826 159
106.0654 1298 113
108.0808 2585.3 226
109.0645 2315 202
118.0655 2674.6 234
120.0808 6881.5 602
122.0963 1443.6 126
138.0908 2093.2 183
//
