ACCESSION: MSBNK-NaToxAq-NA000720
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 85%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-00di-0903000000-9a6c8163502ede7274a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0805 C6H10N+ 1 96.0808 -3.33
103.0541 C8H7+ 1 103.0542 -0.89
105.0699 C8H9+ 1 105.0699 0.4
106.0651 C7H8N+ 1 106.0651 -0.11
107.073 C7H9N+ 1 107.073 0.81
108.0807 C7H10N+ 1 108.0808 -0.55
109.0648 C7H9O+ 1 109.0648 0.41
110.0962 C7H12N+ 1 110.0964 -1.8
117.0572 C8H7N+ 1 117.0573 -0.94
118.0651 C8H8N+ 1 118.0651 -0.15
119.073 C8H9N+ 1 119.073 0.11
120.0807 C8H10N+ 1 120.0808 -0.33
121.0646 C8H9O+ 1 121.0648 -1.53
121.0885 C8H11N+ 1 121.0886 -0.57
122.0963 C8H12N+ 1 122.0964 -0.72
123.0441 C7H7O2+ 1 123.0441 0.55
123.0805 C8H11O+ 1 123.0804 0.54
125.0597 C7H9O2+ 1 125.0597 -0.3
134.0961 C9H12N+ 1 134.0964 -2.49
136.0756 C8H10NO+ 1 136.0757 -0.39
136.112 C9H14N+ 1 136.1121 -0.56
137.0593 C8H9O2+ 1 137.0597 -2.69
138.0913 C8H12NO+ 1 138.0913 -0.4
139.0754 C8H11O2+ 1 139.0754 0.51
140.107 C8H14NO+ 1 140.107 -0.09
141.0546 C7H9O3+ 1 141.0546 -0.22
146.0964 C10H12N+ 1 146.0964 -0.26
148.1119 C10H14N+ 1 148.1121 -0.92
149.0598 C9H9O2+ 1 149.0597 0.8
149.0835 C9H11NO+ 1 149.0835 0.15
151.0751 C9H11O2+ 1 151.0754 -1.77
156.1018 C8H14NO2+ 1 156.1019 -0.51
162.092 C10H12NO+ 1 162.0913 4.26
164.1069 C10H14NO+ 1 164.107 -0.64
165.0545 C9H9O3+ 1 165.0546 -0.65
167.0705 C9H11O3+ 1 167.0703 1.08
174.0911 C11H12NO+ 1 174.0913 -1.11
176.1071 C11H14NO+ 1 176.107 0.53
182.0808 C9H12NO3+ 1 182.0812 -1.86
182.1175 C10H16NO2+ 1 182.1176 -0.57
192.1022 C11H14NO2+ 1 192.1019 1.42
194.1171 C11H16NO2+ 1 194.1176 -2.2
206.117 C12H16NO2+ 1 206.1176 -2.89
207.1245 C12H17NO2+ 1 207.1254 -4.21
208.0967 C11H14NO3+ 1 208.0968 -0.48
210.1123 C11H16NO3+ 1 210.1125 -0.77
220.1329 C13H18NO2+ 1 220.1332 -1.37
222.1486 C13H20NO2+ 1 222.1489 -0.95
234.1119 C13H16NO3+ 1 234.1125 -2.57
246.1485 C15H20NO2+ 1 246.1489 -1.51
278.138 C15H20NO4+ 1 278.1387 -2.45
280.1539 C15H22NO4+ 1 280.1543 -1.42
288.1594 C17H22NO3+ 1 288.1594 -0.03
292.154 C16H22NO4+ 1 292.1543 -0.98
294.1333 C15H20NO5+ 1 294.1336 -0.9
302.1384 C17H20NO4+ 1 302.1387 -0.96
306.1349 C16H20NO5+ 1 306.1336 4.25
306.1701 C17H24NO4+ 1 306.17 0.33
320.1494 C17H22NO5+ 1 320.1492 0.33
322.1648 C17H24NO5+ 1 322.1649 -0.3
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
96.0805 1608.5 8
103.0541 12690.9 65
105.0699 1719.9 8
106.0651 10581.5 54
107.073 1275 6
108.0807 4448.8 23
109.0648 5356.6 27
110.0962 4704.2 24
117.0572 3354.9 17
118.0651 26518.3 137
119.073 1178.1 6
120.0807 189064.6 979
121.0646 5206.2 26
121.0885 5974 30
122.0963 22578 116
123.0441 5835.9 30
123.0805 2419 12
125.0597 2626.7 13
134.0961 3429.1 17
136.0756 4637.7 24
136.112 7707.6 39
137.0593 2380.2 12
138.0913 88372.8 457
139.0754 1933.9 10
140.107 2038.3 10
141.0546 7526.2 38
146.0964 7551.8 39
148.1119 4739.9 24
149.0598 3511.2 18
149.0835 2476.1 12
151.0751 1935.3 10
156.1018 4999.5 25
162.092 1360 7
164.1069 103658.4 536
165.0545 7285.9 37
167.0705 2821.7 14
174.0911 4287.4 22
176.1071 5813.8 30
182.0808 3680.3 19
182.1175 43600.3 225
192.1022 3078 15
194.1171 1296.6 6
206.117 1303.2 6
207.1245 1855.3 9
208.0967 3144.1 16
210.1123 1257 6
220.1329 5184.8 26
222.1486 1108.7 5
234.1119 2429.7 12
246.1485 2974.3 15
278.138 6078.6 31
280.1539 12144 62
288.1594 1975.9 10
292.154 9557.2 49
294.1333 6647.9 34
302.1384 12053.6 62
306.1349 1406.9 7
306.1701 3191.8 16
320.1494 23676.5 122
322.1648 192906.8 999
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