ACCESSION: MSBNK-NaToxAq-NA000718
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-0903000000-8681ca7f22d52cb28c69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0698 C7H9+ 1 93.0699 -0.58
96.0805 C6H10N+ 1 96.0808 -3.01
103.0542 C8H7+ 1 103.0542 -0.37
105.0697 C8H9+ 1 105.0699 -1.27
106.0651 C7H8N+ 1 106.0651 -0.54
107.0731 C7H9N+ 1 107.073 1.74
108.0809 C7H10N+ 1 108.0808 0.79
109.0648 C7H9O+ 1 109.0648 0.48
110.0963 C7H12N+ 1 110.0964 -1.18
117.0573 C8H7N+ 1 117.0573 -0.42
118.0651 C8H8N+ 1 118.0651 -0.41
119.073 C8H9N+ 1 119.073 0.43
120.0807 C8H10N+ 1 120.0808 -0.39
121.0648 C8H9O+ 1 121.0648 0.24
121.0886 C8H11N+ 1 121.0886 0.13
122.0963 C8H12N+ 1 122.0964 -0.85
123.044 C7H7O2+ 1 123.0441 -0.63
123.0801 C8H11O+ 1 123.0804 -2.37
125.0597 C7H9O2+ 1 125.0597 -0.18
134.0962 C9H12N+ 1 134.0964 -1.58
136.0756 C8H10NO+ 1 136.0757 -0.83
136.112 C9H14N+ 1 136.1121 -0.34
137.0598 C8H9O2+ 1 137.0597 0.87
138.0913 C8H12NO+ 1 138.0913 -0.51
139.0749 C8H11O2+ 1 139.0754 -3.33
140.1071 C8H14NO+ 1 140.107 0.78
141.0545 C7H9O3+ 1 141.0546 -0.76
146.0964 C10H12N+ 1 146.0964 -0.47
148.1119 C10H14N+ 1 148.1121 -1.02
149.0597 C9H9O2+ 1 149.0597 -0.01
149.0832 C9H11NO+ 1 149.0835 -2.31
151.0754 C9H11O2+ 1 151.0754 0.25
156.1017 C8H14NO2+ 1 156.1019 -1.59
162.0913 C10H12NO+ 1 162.0913 -0.26
164.1069 C10H14NO+ 1 164.107 -0.64
165.0546 C9H9O3+ 1 165.0546 -0.28
167.0705 C9H11O3+ 1 167.0703 1.44
174.0913 C11H12NO+ 1 174.0913 0.03
176.1069 C11H14NO+ 1 176.107 -0.77
182.081 C9H12NO3+ 1 182.0812 -1.11
182.1174 C10H16NO2+ 1 182.1176 -0.65
192.1015 C11H14NO2+ 1 192.1019 -2.23
194.1169 C11H16NO2+ 1 194.1176 -3.23
206.1177 C12H16NO2+ 1 206.1176 0.88
207.1256 C12H17NO2+ 1 207.1254 1.17
208.0967 C11H14NO3+ 1 208.0968 -0.56
210.1124 C11H16NO3+ 1 210.1125 -0.12
220.1332 C13H18NO2+ 1 220.1332 -0.19
222.1497 C13H20NO2+ 1 222.1489 3.86
234.1117 C13H16NO3+ 1 234.1125 -3.36
246.1485 C15H20NO2+ 1 246.1489 -1.39
278.1385 C15H20NO4+ 1 278.1387 -0.81
280.1541 C15H22NO4+ 1 280.1543 -0.66
288.1596 C17H22NO3+ 1 288.1594 0.6
292.1542 C16H22NO4+ 1 292.1543 -0.56
294.1335 C15H20NO5+ 1 294.1336 -0.49
302.1385 C17H20NO4+ 1 302.1387 -0.76
306.1341 C16H20NO5+ 1 306.1336 1.65
306.1699 C17H24NO4+ 1 306.17 -0.17
320.1492 C17H22NO5+ 1 320.1492 -0.06
322.1648 C17H24NO5+ 1 322.1649 -0.39
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
93.0698 2406.9 8
96.0805 2629.1 9
103.0542 19265.5 68
105.0697 3666.2 12
106.0651 16180.2 57
107.0731 2193.1 7
108.0809 6416.8 22
109.0648 5631.9 19
110.0963 7112.3 25
117.0573 4283.6 15
118.0651 41600.6 147
119.073 2424.9 8
120.0807 277880.2 985
121.0648 6609 23
121.0886 9043.8 32
122.0963 31727.5 112
123.044 7770.6 27
123.0801 3742.6 13
125.0597 3147.3 11
134.0962 4456.5 15
136.0756 5735.7 20
136.112 11075.6 39
137.0598 3377.3 11
138.0913 135776 481
139.0749 2369.5 8
140.1071 1987.1 7
141.0545 12174.3 43
146.0964 13006 46
148.1119 9291.9 32
149.0597 4858.7 17
149.0832 3293.8 11
151.0754 3185.5 11
156.1017 7380.3 26
162.0913 1505.5 5
164.1069 142536.9 505
165.0546 9697.7 34
167.0705 3428.2 12
174.0913 7719 27
176.1069 8750.7 31
182.081 4161.4 14
182.1174 69852.3 247
192.1015 6685.3 23
194.1169 2104.5 7
206.1177 2260.9 8
207.1256 2451.4 8
208.0967 4108 14
210.1124 3326.6 11
220.1332 8471.6 30
222.1497 1931.5 6
234.1117 2727.7 9
246.1485 2964.6 10
278.1385 9353 33
280.1541 17852.1 63
288.1596 2054.8 7
292.1542 11523.5 40
294.1335 11394.3 40
302.1385 17449.6 61
306.1341 2799.3 9
306.1699 4386.7 15
320.1492 31514.3 111
322.1648 281754.2 999
//
