ACCESSION: MSBNK-NaToxAq-NA002846
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2300
CH$NAME: Erucifoline
CH$NAME: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO6
CH$EXACT_MASS: 349.1525
CH$SMILES: C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
CH$IUPAC: InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+/m1/s1
CH$LINK: CHEBI
136462
CH$LINK: PUBCHEM
CID:76308652
CH$LINK: INCHIKEY
NOQVBHHOUTTZGE-LUZNJDLOSA-N
CH$LINK: CHEMSPIDER
31146617
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.960 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1595
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$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0udi-1709000000-267e9c6aaf3c0e570e90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.36
68.0494 C4H6N+ 1 68.0495 -1.07
79.0542 C6H7+ 1 79.0542 0.03
80.0495 C5H6N+ 1 80.0495 -0.03
81.0699 C6H9+ 1 81.0699 0.87
82.0652 C5H8N+ 1 82.0651 0.6
83.0493 C5H7O+ 1 83.0491 1.76
91.0542 C7H7+ 1 91.0542 0.06
92.0494 C6H6N+ 1 92.0495 -1.34
93.0699 C7H9+ 1 93.0699 -0.22
94.0651 C6H8N+ 1 94.0651 -0.2
95.049 C6H7O+ 1 95.0491 -1.19
95.0853 C7H11+ 1 95.0855 -1.92
96.0807 C6H10N+ 1 96.0808 -0.53
97.0648 C6H9O+ 1 97.0648 -0.09
103.0541 C8H7+ 1 103.0542 -0.82
106.0651 C7H8N+ 1 106.0651 -0.61
108.0807 C7H10N+ 1 108.0808 -0.31
109.0649 C7H9O+ 1 109.0648 0.73
110.06 C6H8NO+ 1 110.06 -0.02
110.0964 C7H12N+ 1 110.0964 0.11
111.044 C6H7O2+ 1 111.0441 -0.24
118.0651 C8H8N+ 1 118.0651 -0.13
120.0807 C8H10N+ 1 120.0808 -0.31
121.0645 C8H9O+ 1 121.0648 -2.58
121.0886 C8H11N+ 1 121.0886 0.27
122.0964 C8H12N+ 1 122.0964 -0.23
123.0439 C7H7O2+ 1 123.0441 -1.29
123.0804 C8H11O+ 1 123.0804 -0.06
125.0598 C7H9O2+ 1 125.0597 0.63
136.0757 C8H10NO+ 1 136.0757 0.42
136.1122 C9H14N+ 1 136.1121 0.81
137.0598 C8H9O2+ 1 137.0597 0.57
138.0913 C8H12NO+ 1 138.0913 -0.36
139.0749 C8H11O2+ 1 139.0754 -3.07
141.0546 C7H9O3+ 1 141.0546 0.16
146.0962 C10H12N+ 1 146.0964 -1.21
148.1122 C10H14N+ 1 148.1121 0.64
149.0594 C9H9O2+ 1 149.0597 -2.35
151.0758 C9H11O2+ 1 151.0754 3.12
156.1019 C8H14NO2+ 1 156.1019 -0.03
164.107 C10H14NO+ 1 164.107 -0.13
165.0549 C9H9O3+ 1 165.0546 1.99
167.0701 C9H11O3+ 1 167.0703 -1.04
182.1173 C10H16NO2+ 1 182.1176 -1.23
192.1022 C11H14NO2+ 1 192.1019 1.44
220.1331 C13H18NO2+ 1 220.1332 -0.63
320.1496 C17H22NO5+ 1 320.1492 1.13
322.1649 C17H24NO5+ 1 322.1649 0
350.1598 C18H24NO6+ 1 350.1598 -0.16
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
67.0542 4410.8 10
68.0494 3731.2 8
79.0542 3459 8
80.0495 5501 13
81.0699 2095.6 5
82.0652 5412.8 13
83.0493 2118.2 5
91.0542 6682.3 16
92.0494 1213.4 2
93.0699 15804.1 38
94.0651 19194.7 46
95.049 2143.8 5
95.0853 1930.3 4
96.0807 10612.6 25
97.0648 1687.4 4
103.0541 5038.4 12
106.0651 4248.1 10
108.0807 6513.4 15
109.0649 3947.3 9
110.06 4341.1 10
110.0964 7919.5 19
111.044 3754.7 9
118.0651 8743.3 21
120.0807 130625.5 314
121.0645 4068.1 9
121.0886 6967.1 16
122.0964 10524.6 25
123.0439 4416.4 10
123.0804 1993.9 4
125.0598 3818.1 9
136.0757 2747.2 6
136.1122 1343.3 3
137.0598 1299.3 3
138.0913 99534.9 239
139.0749 2484 5
141.0546 7619.8 18
146.0962 1651.1 3
148.1122 1668.8 4
149.0594 2994.7 7
151.0758 1431.3 3
156.1019 2939.8 7
164.107 21746.8 52
165.0549 4702.2 11
167.0701 1776.1 4
182.1173 3538 8
192.1022 1919.8 4
220.1331 3967.3 9
320.1496 1301.9 3
322.1649 18678.7 44
350.1598 415018.1 999
//
