ACCESSION: MSBNK-NaToxAq-NA000629
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 65%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-00di-0903000000-06cd8c6817a86cc8c04a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0807 C6H10N+ 1 96.0808 -0.27
103.0542 C8H7+ 1 103.0542 -0.19
105.0568 C7H7N+ 1 105.0573 -4.58
105.0698 C8H9+ 1 105.0699 -0.54
106.0651 C7H8N+ 1 106.0651 -0.4
108.0806 C7H10N+ 1 108.0808 -1.4
109.0646 C7H9O+ 1 109.0648 -1.61
110.0964 C7H12N+ 1 110.0964 -0.33
111.0439 C6H7O2+ 1 111.0441 -1.23
117.0572 C8H7N+ 1 117.0573 -0.89
118.0651 C8H8N+ 1 118.0651 -0.37
119.0731 C8H9N+ 1 119.073 0.86
120.0808 C8H10N+ 1 120.0808 -0.21
121.0647 C8H9O+ 1 121.0648 -0.84
121.0886 C8H11N+ 1 121.0886 -0.32
122.0964 C8H12N+ 1 122.0964 -0.61
123.0439 C7H7O2+ 1 123.0441 -1.41
123.0803 C8H11O+ 1 123.0804 -0.8
125.0594 C7H9O2+ 1 125.0597 -2.64
131.0853 C10H11+ 1 131.0855 -1.54
134.0964 C9H12N+ 1 134.0964 0.1
136.0757 C8H10NO+ 1 136.0757 -0.07
136.112 C9H14N+ 1 136.1121 -0.36
137.0598 C8H9O2+ 1 137.0597 0.41
138.0913 C8H12NO+ 1 138.0913 -0.43
139.0751 C8H11O2+ 1 139.0754 -1.72
141.0545 C7H9O3+ 1 141.0546 -0.8
146.0963 C10H12N+ 1 146.0964 -1.02
148.112 C10H14N+ 1 148.1121 -0.6
149.0599 C9H9O2+ 1 149.0597 1.13
151.0755 C9H11O2+ 1 151.0754 0.7
154.0866 C8H12NO2+ 1 154.0863 2.35
156.1019 C8H14NO2+ 1 156.1019 -0.34
162.0909 C10H12NO+ 1 162.0913 -2.43
164.1069 C10H14NO+ 1 164.107 -0.46
165.0547 C9H9O3+ 1 165.0546 0.46
167.0706 C9H11O3+ 1 167.0703 1.82
174.0912 C11H12NO+ 1 174.0913 -1.04
176.1069 C11H14NO+ 1 176.107 -0.67
182.0812 C9H12NO3+ 1 182.0812 -0.11
182.1175 C10H16NO2+ 1 182.1176 -0.4
192.1019 C11H14NO2+ 1 192.1019 0.11
195.065 C10H11O4+ 1 195.0652 -0.82
207.1253 C12H17NO2+ 1 207.1254 -0.58
208.0961 C11H14NO3+ 1 208.0968 -3.69
210.1115 C11H16NO3+ 1 210.1125 -4.6
220.133 C13H18NO2+ 1 220.1332 -0.79
234.1119 C13H16NO3+ 1 234.1125 -2.48
234.1492 C14H20NO2+ 1 234.1489 1.65
246.1478 C15H20NO2+ 1 246.1489 -4.12
248.1284 C14H18NO3+ 1 248.1281 1.26
276.1227 C15H18NO4+ 1 276.123 -1.12
278.1387 C15H20NO4+ 1 278.1387 0.11
280.1541 C15H22NO4+ 1 280.1543 -0.85
292.154 C16H22NO4+ 1 292.1543 -1.02
294.1334 C15H20NO5+ 1 294.1336 -0.75
302.1386 C17H20NO4+ 1 302.1387 -0.18
306.1343 C16H20NO5+ 1 306.1336 2.29
306.1706 C17H24NO4+ 1 306.17 1.96
320.1493 C17H22NO5+ 1 320.1492 0.05
322.1647 C17H24NO5+ 1 322.1649 -0.59
332.1481 C18H22NO5+ 1 332.1492 -3.5
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
96.0807 1827.8 8
103.0542 13784.2 63
105.0568 1148.8 5
105.0698 1980.7 9
106.0651 10382.1 47
108.0806 4520 20
109.0646 4336.3 20
110.0964 5336.6 24
111.0439 1185 5
117.0572 2969.9 13
118.0651 29426 135
119.0731 1947.9 8
120.0808 205069.1 945
121.0647 5379.4 24
121.0886 6034.5 27
122.0964 23627 108
123.0439 3993.8 18
123.0803 1862.6 8
125.0594 2351.4 10
131.0853 1065.1 4
134.0964 2529.5 11
136.0757 3917.2 18
136.112 7620.8 35
137.0598 2251.3 10
138.0913 99767.6 460
139.0751 1450.8 6
141.0545 8566.7 39
146.0963 8685.2 40
148.112 5772.2 26
149.0599 3947.6 18
151.0755 2240.8 10
154.0866 1331 6
156.1019 5202.5 23
162.0909 1298.7 5
164.1069 100400.9 463
165.0547 7713.2 35
167.0706 2219.4 10
174.0912 5334.2 24
176.1069 6890 31
182.0812 4658.1 21
182.1175 47718.4 220
192.1019 5208.5 24
195.065 1494.1 6
207.1253 1626 7
208.0961 3344 15
210.1115 1947.2 8
220.133 7288.1 33
234.1119 1828.6 8
234.1492 1429.4 6
246.1478 2525.1 11
248.1284 1824.8 8
276.1227 2390.8 11
278.1387 6563.3 30
280.1541 12724.8 58
292.154 8361.9 38
294.1334 7297.5 33
302.1386 12585.8 58
306.1343 1844.7 8
306.1706 2764.1 12
320.1493 26402.4 121
322.1647 216583.9 999
332.1481 3153.5 14
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