ACCESSION: MSBNK-NaToxAq-NA000627
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 1.044 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$SPLASH: splash10-00di-0903000000-0cbacd71e4d3566912e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.24
93.0702 C7H9+ 1 93.0699 2.97
96.0806 C6H10N+ 1 96.0808 -1.78
103.0543 C8H7+ 1 103.0542 0.26
105.0574 C7H7N+ 1 105.0573 0.72
105.0699 C8H9+ 1 105.0699 -0.03
106.0652 C7H8N+ 1 106.0651 0.24
107.0731 C7H9N+ 1 107.073 0.94
108.0808 C7H10N+ 1 108.0808 0.15
109.065 C7H9O+ 1 109.0648 1.95
110.0597 C6H8NO+ 1 110.06 -2.68
110.0964 C7H12N+ 1 110.0964 -0.26
111.0442 C6H7O2+ 1 111.0441 0.97
117.0573 C8H7N+ 1 117.0573 -0.11
118.0652 C8H8N+ 1 118.0651 0.6
119.0729 C8H9N+ 1 119.073 -0.23
120.0808 C8H10N+ 1 120.0808 0.61
121.0648 C8H9O+ 1 121.0648 -0.28
121.0887 C8H11N+ 1 121.0886 0.56
122.0964 C8H12N+ 1 122.0964 0.08
123.0441 C7H7O2+ 1 123.0441 0.26
123.0805 C8H11O+ 1 123.0804 0.19
125.0599 C7H9O2+ 1 125.0597 1.81
131.0857 C10H11+ 1 131.0855 1.02
134.0967 C9H12N+ 1 134.0964 1.81
136.0757 C8H10NO+ 1 136.0757 0.04
136.112 C9H14N+ 1 136.1121 -0.7
137.06 C8H9O2+ 1 137.0597 1.85
138.0914 C8H12NO+ 1 138.0913 0.46
139.0759 C8H11O2+ 1 139.0754 3.99
141.0546 C7H9O3+ 1 141.0546 0.06
146.0965 C10H12N+ 1 146.0964 0.34
148.1121 C10H14N+ 1 148.1121 0.02
149.0599 C9H9O2+ 1 149.0597 1.33
151.0755 C9H11O2+ 1 151.0754 0.8
154.0864 C8H12NO2+ 1 154.0863 0.67
156.1019 C8H14NO2+ 1 156.1019 0.05
162.0908 C10H12NO+ 1 162.0913 -3.18
164.1071 C10H14NO+ 1 164.107 0.47
165.0547 C9H9O3+ 1 165.0546 0.64
167.0705 C9H11O3+ 1 167.0703 1.45
174.0914 C11H12NO+ 1 174.0913 0.28
176.1073 C11H14NO+ 1 176.107 1.67
182.0812 C9H12NO3+ 1 182.0812 0.15
182.1177 C10H16NO2+ 1 182.1176 0.77
192.1019 C11H14NO2+ 1 192.1019 0.11
195.0649 C10H11O4+ 1 195.0652 -1.68
207.126 C12H17NO2+ 1 207.1254 2.89
208.0971 C11H14NO3+ 1 208.0968 1.45
210.1123 C11H16NO3+ 1 210.1125 -0.82
220.1334 C13H18NO2+ 1 220.1332 0.95
234.1125 C13H16NO3+ 1 234.1125 0.19
234.1487 C14H20NO2+ 1 234.1489 -0.5
246.1486 C15H20NO2+ 1 246.1489 -1.08
248.128 C14H18NO3+ 1 248.1281 -0.53
276.1237 C15H18NO4+ 1 276.123 2.41
278.1389 C15H20NO4+ 1 278.1387 0.66
280.1544 C15H22NO4+ 1 280.1543 0.24
292.1543 C16H22NO4+ 1 292.1543 0.03
294.1335 C15H20NO5+ 1 294.1336 -0.34
302.1388 C17H20NO4+ 1 302.1387 0.43
306.1338 C16H20NO5+ 1 306.1336 0.8
306.1703 C17H24NO4+ 1 306.17 0.97
320.1495 C17H22NO5+ 1 320.1492 0.81
322.165 C17H24NO5+ 1 322.1649 0.26
332.1494 C18H22NO5+ 1 332.1492 0.45
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
91.0542 1686.5 5
93.0702 1764 6
96.0806 2224.9 7
103.0543 19640.8 66
105.0574 1265.8 4
105.0699 3210.3 10
106.0652 15429 52
107.0731 1586.3 5
108.0808 7155.1 24
109.065 5450 18
110.0597 1579.9 5
110.0964 7345.6 24
111.0442 2161.3 7
117.0573 4979.2 16
118.0652 41853.5 142
119.0729 2338.9 7
120.0808 293574.8 999
121.0648 6976.5 23
121.0887 8539.3 29
122.0964 33019.1 112
123.0441 7574.9 25
123.0805 3192.3 10
125.0599 3976.7 13
131.0857 1541.4 5
134.0967 3525.2 11
136.0757 4726.1 16
136.112 9215.5 31
137.06 4610.7 15
138.0914 136408.3 464
139.0759 2530.7 8
141.0546 12490.5 42
146.0965 12926.6 43
148.1121 7253.1 24
149.0599 6370.8 21
151.0755 3680 12
154.0864 1344.1 4
156.1019 7309.1 24
162.0908 1247.7 4
164.1071 144157.4 490
165.0547 9609.2 32
167.0705 4531.9 15
174.0914 5735.7 19
176.1073 9903.7 33
182.0812 5140.6 17
182.1177 67111.2 228
192.1019 5961 20
195.0649 1194.6 4
207.126 2805.8 9
208.0971 5782.2 19
210.1123 3475.4 11
220.1334 9669.1 32
234.1125 1619.9 5
234.1487 2043.8 6
246.1486 2840.4 9
248.128 1700.1 5
276.1237 2057.9 7
278.1389 9986.4 33
280.1544 18965.3 64
292.1543 14686.2 49
294.1335 10376.7 35
302.1388 18040.5 61
306.1338 2390.9 8
306.1703 5131.4 17
320.1495 34433 117
322.165 285560.3 971
332.1494 3494.8 11
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