ACCESSION: MSBNK-NaToxAq-NA002845
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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-0209000000-ecd63c1ed64339a17613
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.27
68.0495 C4H6N+ 1 68.0495 0.84
79.0543 C6H7+ 1 79.0542 0.71
80.0495 C5H6N+ 1 80.0495 0.25
81.07 C6H9+ 1 81.0699 1.24
82.065 C5H8N+ 1 82.0651 -1.16
91.0541 C7H7+ 1 91.0542 -1.7
92.0497 C6H6N+ 1 92.0495 2.48
93.0699 C7H9+ 1 93.0699 0.11
94.0651 C6H8N+ 1 94.0651 -0.12
95.0854 C7H11+ 1 95.0855 -1.6
96.0808 C6H10N+ 1 96.0808 0.03
103.0543 C8H7+ 1 103.0542 0.44
106.0647 C7H8N+ 1 106.0651 -4.21
108.0808 C7H10N+ 1 108.0808 0.11
109.0647 C7H9O+ 1 109.0648 -0.74
110.06 C6H8NO+ 1 110.06 -0.23
110.096 C7H12N+ 1 110.0964 -4.12
111.0444 C6H7O2+ 1 111.0441 3.54
118.0651 C8H8N+ 1 118.0651 -0.19
120.0807 C8H10N+ 1 120.0808 -0.31
121.0649 C8H9O+ 1 121.0648 1.13
121.0887 C8H11N+ 1 121.0886 0.64
122.0963 C8H12N+ 1 122.0964 -0.8
123.0439 C7H7O2+ 1 123.0441 -1.54
125.0598 C7H9O2+ 1 125.0597 1.11
136.0755 C8H10NO+ 1 136.0757 -1.03
138.0913 C8H12NO+ 1 138.0913 -0.36
141.0547 C7H9O3+ 1 141.0546 0.49
146.0962 C10H12N+ 1 146.0964 -1.53
148.1121 C10H14N+ 1 148.1121 0.12
156.1025 C8H14NO2+ 1 156.1019 3.68
164.107 C10H14NO+ 1 164.107 -0.04
165.0545 C9H9O3+ 1 165.0546 -0.87
167.0711 C9H11O3+ 1 167.0703 4.99
182.1177 C10H16NO2+ 1 182.1176 0.53
192.1016 C11H14NO2+ 1 192.1019 -1.66
220.133 C13H18NO2+ 1 220.1332 -0.76
320.1493 C17H22NO5+ 1 320.1492 0.17
322.1649 C17H24NO5+ 1 322.1649 0
350.1598 C18H24NO6+ 1 350.1598 -0.16
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
67.0541 1491.9 2
68.0495 1776.4 2
79.0543 1530.6 2
80.0495 4323.6 5
81.07 1869 2
82.065 3349.1 4
91.0541 2416.1 3
92.0497 1572.4 2
93.0699 9383.1 12
94.0651 11424.2 15
95.0854 984.4 1
96.0808 6520.4 8
103.0543 3638.9 4
106.0647 1875 2
108.0808 2231.7 3
109.0647 1509.3 2
110.06 3188.6 4
110.096 2638.7 3
111.0444 1343.2 1
118.0651 4591 6
120.0807 100589.5 135
121.0649 1855.3 2
121.0887 4130.3 5
122.0963 7961.9 10
123.0439 1769.7 2
125.0598 2726.7 3
136.0755 1993.2 2
138.0913 75237.2 101
141.0547 4624.7 6
146.0962 1017.5 1
148.1121 1220.8 1
156.1025 1315.7 1
164.107 17100.7 23
165.0545 3282.4 4
167.0711 1625.9 2
182.1177 1445 1
192.1016 1400.5 1
220.133 2306.2 3
320.1493 1712.9 2
322.1649 20024 27
350.1598 740878.9 999
//
