ACCESSION: MSBNK-NaToxAq-NA000673
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 60%; 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 154
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 1.053 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$SPLASH: splash10-00di-0903000000-89542b8fd2b2a44a049b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0699 C7H9+ 1 93.0699 0.29
96.0806 C6H10N+ 1 96.0808 -1.83
103.0542 C8H7+ 1 103.0542 -0.54
105.0701 C8H9+ 1 105.0699 1.74
106.0651 C7H8N+ 1 106.0651 0
108.0807 C7H10N+ 1 108.0808 -0.62
109.0647 C7H9O+ 1 109.0648 -0.9
110.0603 C6H8NO+ 1 110.06 1.92
110.0965 C7H12N+ 1 110.0964 0.66
111.0437 C6H7O2+ 1 111.0441 -2.91
117.0572 C8H7N+ 1 117.0573 -0.47
118.0651 C8H8N+ 1 118.0651 0.01
119.0729 C8H9N+ 1 119.073 -0.1
120.0808 C8H10N+ 1 120.0808 0.17
121.0648 C8H9O+ 1 121.0648 0.3
121.0886 C8H11N+ 1 121.0886 0.18
122.0964 C8H12N+ 1 122.0964 -0.24
123.0441 C7H7O2+ 1 123.0441 0
123.0806 C8H11O+ 1 123.0804 1.42
125.0599 C7H9O2+ 1 125.0597 1.37
134.0962 C9H12N+ 1 134.0964 -1.74
136.0757 C8H10NO+ 1 136.0757 0.31
136.112 C9H14N+ 1 136.1121 -0.43
137.0597 C8H9O2+ 1 137.0597 -0.01
138.0913 C8H12NO+ 1 138.0913 -0.09
139.075 C8H11O2+ 1 139.0754 -2.61
140.107 C8H14NO+ 1 140.107 0.38
141.0546 C7H9O3+ 1 141.0546 0.13
146.0964 C10H12N+ 1 146.0964 0.04
148.112 C10H14N+ 1 148.1121 -0.21
149.0597 C9H9O2+ 1 149.0597 -0.22
149.0833 C9H11NO+ 1 149.0835 -1.39
151.0755 C9H11O2+ 1 151.0754 0.87
156.1019 C8H14NO2+ 1 156.1019 0.2
164.1069 C10H14NO+ 1 164.107 -0.28
165.0546 C9H9O3+ 1 165.0546 -0.38
167.0705 C9H11O3+ 1 167.0703 1.36
174.0914 C11H12NO+ 1 174.0913 0.12
176.1068 C11H14NO+ 1 176.107 -1.09
182.0813 C9H12NO3+ 1 182.0812 0.82
182.1176 C10H16NO2+ 1 182.1176 0.01
192.1018 C11H14NO2+ 1 192.1019 -0.3
206.1177 C12H16NO2+ 1 206.1176 0.76
208.0969 C11H14NO3+ 1 208.0968 0.21
210.1127 C11H16NO3+ 1 210.1125 1.01
220.1332 C13H18NO2+ 1 220.1332 0.07
232.1338 C14H18NO2+ 1 232.1332 2.37
278.1386 C15H20NO4+ 1 278.1387 -0.29
280.1543 C15H22NO4+ 1 280.1543 -0.27
292.1542 C16H22NO4+ 1 292.1543 -0.34
294.1339 C15H20NO5+ 1 294.1336 0.85
302.1387 C17H20NO4+ 1 302.1387 0.18
306.1326 C16H20NO5+ 1 306.1336 -3.33
306.17 C17H24NO4+ 1 306.17 0.13
320.1494 C17H22NO5+ 1 320.1492 0.4
322.1649 C17H24NO5+ 1 322.1649 -0.14
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
93.0699 2440.6 7
96.0806 3890.9 11
103.0542 21357.9 65
105.0701 2643.7 8
106.0651 17052.7 51
108.0807 7957.2 24
109.0647 7402.4 22
110.0603 1907.3 5
110.0965 6688.6 20
111.0437 2340.6 7
117.0572 5159.8 15
118.0651 42804.3 130
119.0729 2522.3 7
120.0808 321873 981
121.0648 9017.8 27
121.0886 8570.6 26
122.0964 37478.2 114
123.0441 8179.9 24
123.0806 5261.7 16
125.0599 2956.4 9
134.0962 4295.5 13
136.0757 5166.7 15
136.112 11705.5 35
137.0597 4659.7 14
138.0913 160464.1 489
139.075 2689.9 8
140.107 2007.7 6
141.0546 14766.9 45
146.0964 13308.5 40
148.112 8954.1 27
149.0597 6547.1 19
149.0833 3238 9
151.0755 4121.9 12
156.1019 8341 25
164.1069 159480.5 486
165.0546 11090 33
167.0705 4637.6 14
174.0914 7662.9 23
176.1068 9772.5 29
182.0813 5927.8 18
182.1176 77829 237
192.1018 7565 23
206.1177 2290.8 6
208.0969 5258.4 16
210.1127 3234.6 9
220.1332 9307.2 28
232.1338 1418.8 4
278.1386 10648.3 32
280.1543 22560.8 68
292.1542 13063.3 39
294.1339 12504.5 38
302.1387 19624.6 59
306.1326 2320.4 7
306.17 5401.2 16
320.1494 39264.5 119
322.1649 327752.5 999
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