ACCESSION: MSBNK-NaToxAq-NA002678
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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 2256
CH$NAME: Erucifoline N-oxide
CH$NAME: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-15-oxido-3,6,11-trioxa-15-azoniatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO7
CH$EXACT_MASS: 365.1475
CH$SMILES: C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO
CH$IUPAC: InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1
CH$LINK: CHEBI
136463
CH$LINK: PUBCHEM
CID:132282054
CH$LINK: INCHIKEY
IJAULDQGSBFPPG-HHXOVEJCSA-N
CH$LINK: CHEMSPIDER
76962854
AC$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 40% (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$CHROMATOGRAPHY: RETENTION_TIME 1.127 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 366.1547
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1547
MS$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: splash10-014i-0609000000-22f0b790599fea571abb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.61
80.0495 C5H6N+ 1 80.0495 0.06
81.0702 C6H9+ 1 81.0699 3.78
91.0542 C7H7+ 1 91.0542 -0.02
93.0573 C6H7N+ 1 93.0573 0.3
94.0652 C6H8N+ 1 94.0651 0.29
95.0729 C6H9N+ 1 95.073 -0.13
98.0601 C5H8NO+ 1 98.06 0.31
106.0652 C7H8N+ 1 106.0651 0.9
107.073 C7H9N+ 1 107.073 0.82
108.0808 C7H10N+ 1 108.0808 -0.03
109.0644 C7H9O+ 1 109.0648 -3.54
109.0886 C7H11N+ 1 109.0886 0.32
112.0758 C6H10NO+ 1 112.0757 0.67
118.0651 C8H8N+ 1 118.0651 0
119.073 C8H9N+ 1 119.073 0.01
120.0808 C8H10N+ 1 120.0808 -0.18
121.0886 C8H11N+ 1 121.0886 0.39
122.0964 C8H12N+ 1 122.0964 -0.48
123.0441 C7H7O2+ 1 123.0441 0.7
123.1043 C8H13N+ 1 123.1043 0.33
124.0755 C7H10NO+ 1 124.0757 -1.69
125.0597 C7H9O2+ 1 125.0597 0.2
136.0757 C8H10NO+ 1 136.0757 -0.25
137.0596 C8H9O2+ 1 137.0597 -0.88
137.0835 C8H11NO+ 1 137.0835 0.08
138.0681 C8H10O2+ 1 138.0675 4.21
138.0914 C8H12NO+ 1 138.0913 0.3
139.0756 C8H11O2+ 1 139.0754 1.43
140.107 C8H14NO+ 1 140.107 0.39
149.0595 C9H9O2+ 1 149.0597 -1.63
151.0386 C8H7O3+ 1 151.039 -2.17
154.0863 C8H12NO2+ 1 154.0863 -0.01
160.1123 C11H14N+ 1 160.1121 1.35
162.0915 C10H12NO+ 1 162.0913 1.19
164.107 C10H14NO+ 1 164.107 0.24
165.0543 C9H9O3+ 1 165.0546 -1.71
165.0785 C9H11NO2+ 1 165.0784 0.38
167.0706 C9H11O3+ 1 167.0703 2.15
176.1077 C11H14NO+ 1 176.107 3.91
183.065 C9H11O4+ 1 183.0652 -0.96
190.1225 C12H16NO+ 1 190.1226 -0.53
204.1017 C12H14NO2+ 1 204.1019 -1.09
218.1178 C13H16NO2+ 1 218.1176 1.19
220.1334 C13H18NO2+ 1 220.1332 0.9
244.1327 C15H18NO2+ 1 244.1332 -2.11
260.1286 C15H18NO3+ 1 260.1281 1.93
262.1433 C15H20NO3+ 1 262.1438 -1.79
276.122 C15H18NO4+ 1 276.123 -3.64
278.1382 C15H20NO4+ 1 278.1387 -1.62
286.1434 C17H20NO3+ 1 286.1438 -1.32
288.1607 C17H22NO3+ 1 288.1594 4.32
290.1385 C16H20NO4+ 1 290.1387 -0.61
304.1544 C17H22NO4+ 1 304.1543 0.33
338.1604 C17H24NO6+ 1 338.1598 1.87
366.1547 C18H24NO7+ 1 366.1547 -0.05
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
79.0541 1844.8 3
80.0495 3185.8 6
81.0702 1896.2 3
91.0542 1955.4 3
93.0573 9109.2 17
94.0652 14109.7 26
95.0729 16576.9 31
98.0601 1572.5 3
106.0652 5201.3 9
107.073 3650.1 6
108.0808 8833.6 16
109.0644 1772 3
109.0886 3517.3 6
112.0758 3287.5 6
118.0651 71498.1 136
119.073 76773.1 146
120.0808 56431 107
121.0886 8153.8 15
122.0964 11133.8 21
123.0441 2660.2 5
123.1043 1654.7 3
124.0755 1575.1 3
125.0597 1370.2 2
136.0757 54718.6 104
137.0596 2050.2 3
137.0835 13554.7 25
138.0681 2325.2 4
138.0914 13510.5 25
139.0756 1401.4 2
140.107 3774.9 7
149.0595 1479.7 2
151.0386 2273.5 4
154.0863 25810.6 49
160.1123 1293.5 2
162.0915 1837.6 3
164.107 8615.4 16
165.0543 6584.2 12
165.0785 2065.4 3
167.0706 2515.5 4
176.1077 1154.8 2
183.065 3657.4 6
190.1225 3305.7 6
204.1017 2166.4 4
218.1178 9563.3 18
220.1334 2651.5 5
244.1327 2990.8 5
260.1286 1237.7 2
262.1433 1681.2 3
276.122 1876.3 3
278.1382 6568.6 12
286.1434 1316.6 2
288.1607 3617.2 6
290.1385 1966.2 3
304.1544 4416 8
338.1604 4319.1 8
366.1547 523551.5 999
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