ACCESSION: MSBNK-NaToxAq-NA000717
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 100%; 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 164
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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 1.039 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$SPLASH: splash10-00l6-9300000000-e60608dda848eee1561c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.72
65.0385 C5H5+ 1 65.0386 -0.93
67.0414 C4H5N+ 1 67.0417 -3.04
67.0541 C5H7+ 1 67.0542 -2.06
68.0494 C4H6N+ 1 68.0495 -1.39
77.0385 C6H5+ 1 77.0386 -0.9
79.0541 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -0.54
81.0574 C5H7N+ 1 81.0573 1.43
82.0651 C5H8N+ 1 82.0651 -0.92
91.0542 C7H7+ 1 91.0542 -0.04
93.0569 C6H7N+ 1 93.0573 -4.15
93.07 C7H9+ 1 93.0699 0.9
94.0651 C6H8N+ 1 94.0651 0.24
96.0807 C6H10N+ 1 96.0808 -0.95
103.0543 C8H7+ 1 103.0542 0.45
105.0446 C6H5N2+ 1 105.0447 -1.44
108.0808 C7H10N+ 1 108.0808 -0.13
109.0645 C7H9O+ 1 109.0648 -2.39
110.0961 C7H12N+ 1 110.0964 -2.98
118.0651 C8H8N+ 1 118.0651 -0.41
120.0807 C8H10N+ 1 120.0808 -1.03
122.0967 C8H12N+ 1 122.0964 2.09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.054 2349.7 181
65.0385 2194 169
67.0414 1945.1 149
67.0541 10023.6 772
68.0494 3674.7 283
77.0385 4809.3 370
79.0541 3488.3 268
80.0494 5994 461
81.0574 2150.4 165
82.0651 3783.8 291
91.0542 5501.2 423
93.0569 1761.9 135
93.07 2469.7 190
94.0651 12961.7 999
96.0807 2743.3 211
103.0543 2167.7 167
105.0446 3969.4 305
108.0808 2434.1 187
109.0645 1394.3 107
110.0961 1442 111
118.0651 2989.5 230
120.0807 6588.3 507
122.0967 1376.9 106
//
