ACCESSION: MSBNK-NaToxAq-NA000578
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 55%; 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 134
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 1.052 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 2.11.0
PK$SPLASH: splash10-00du-4901000000-1ab0fb62ece044250c30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.34
67.0542 C5H7+ 1 67.0542 -0.34
68.0494 C4H6N+ 1 68.0495 -0.61
77.0386 C6H5+ 1 77.0386 0
79.0542 C6H7+ 1 79.0542 0.25
80.0495 C5H6N+ 1 80.0495 -0.12
81.0573 C5H7N+ 1 81.0573 0.23
81.0699 C6H9+ 1 81.0699 -0.09
82.0651 C5H8N+ 1 82.0651 0.01
83.0492 C5H7O+ 1 83.0491 1.15
91.0542 C7H7+ 1 91.0542 0.25
92.0495 C6H6N+ 1 92.0495 0.15
93.0699 C7H9+ 1 93.0699 0.07
94.0651 C6H8N+ 1 94.0651 -0.2
95.0493 C6H7O+ 1 95.0491 1.42
95.073 C6H9N+ 1 95.073 0.71
95.0855 C7H11+ 1 95.0855 -0.12
96.0808 C6H10N+ 1 96.0808 -0.15
97.0646 C6H9O+ 1 97.0648 -1.47
103.0542 C8H7+ 1 103.0542 -0.01
105.0448 C6H5N2+ 1 105.0447 0.4
105.0699 C8H9+ 1 105.0699 -0.01
106.0651 C7H8N+ 1 106.0651 -0.68
107.0729 C7H9N+ 1 107.073 -0.14
108.0807 C7H10N+ 1 108.0808 -0.52
109.0648 C7H9O+ 1 109.0648 0.02
110.06 C6H8NO+ 1 110.06 -0.17
110.0964 C7H12N+ 1 110.0964 -0.66
111.0438 C6H7O2+ 1 111.0441 -1.9
118.0651 C8H8N+ 1 118.0651 -0.43
119.073 C8H9N+ 1 119.073 0.55
120.0808 C8H10N+ 1 120.0808 -0.08
121.0646 C8H9O+ 1 121.0648 -1.85
121.0886 C8H11N+ 1 121.0886 -0.07
122.0963 C8H12N+ 1 122.0964 -0.74
123.044 C7H7O2+ 1 123.0441 -0.31
123.0808 C8H11O+ 1 123.0804 3.09
125.0597 C7H9O2+ 1 125.0597 -0.03
136.0758 C8H10NO+ 1 136.0757 1.14
136.1125 C9H14N+ 1 136.1121 3.32
137.0598 C8H9O2+ 1 137.0597 0.92
138.0913 C8H12NO+ 1 138.0913 -0.49
139.0754 C8H11O2+ 1 139.0754 0.62
140.1074 C8H14NO+ 1 140.107 2.62
141.0545 C7H9O3+ 1 141.0546 -0.78
146.0965 C10H12N+ 1 146.0964 0.64
149.0594 C9H9O2+ 1 149.0597 -2.19
156.1021 C8H14NO2+ 1 156.1019 1.04
164.1069 C10H14NO+ 1 164.107 -0.7
165.0546 C9H9O3+ 1 165.0546 0.04
167.0699 C9H11O3+ 1 167.0703 -2.06
182.1175 C10H16NO2+ 1 182.1176 -0.09
220.1332 C13H18NO2+ 1 220.1332 -0.11
280.1541 C15H22NO4+ 1 280.1543 -0.82
322.1647 C17H24NO5+ 1 322.1649 -0.6
350.1597 C18H24NO6+ 1 350.1598 -0.37
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
55.0541 1762.2 14
67.0542 13417 108
68.0494 8137.8 65
77.0386 4336.8 34
79.0542 7673.9 61
80.0495 15132.6 121
81.0573 1455.4 11
81.0699 7813.9 62
82.0651 11289 90
83.0492 4016.7 32
91.0542 13642.8 109
92.0495 2597.9 20
93.0699 24819.8 199
94.0651 34839.1 280
95.0493 4151.7 33
95.073 3252.7 26
95.0855 2368.5 19
96.0808 26578.2 213
97.0646 3624.5 29
103.0542 9468.1 76
105.0448 1750.2 14
105.0699 2698.5 21
106.0651 5243 42
107.0729 1413 11
108.0807 8962 72
109.0648 9840 79
110.06 5050.6 40
110.0964 10062.3 81
111.0438 4271 34
118.0651 10395.3 83
119.073 1313 10
120.0808 124095.9 999
121.0646 5713.2 45
121.0886 9516 76
122.0963 19275.1 155
123.044 5489.2 44
123.0808 1685.3 13
125.0597 5934.2 47
136.0758 2395.9 19
136.1125 2197.2 17
137.0598 2816.1 22
138.0913 101896.6 820
139.0754 1928.3 15
140.1074 1519.5 12
141.0545 7101.5 57
146.0965 2756 22
149.0594 1853.3 14
156.1021 2325 18
164.1069 17685.7 142
165.0546 3281.2 26
167.0699 1887.9 15
182.1175 2989.4 24
220.1332 6333.8 50
280.1541 2016.7 16
322.1647 6513.2 52
350.1597 41909 337
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