ACCESSION: MSBNK-NaToxAq-NA002847
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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: splash10-0uki-3905000000-51d9b2e01dafdcaf0418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.82
68.0494 C4H6N+ 1 68.0495 -1.52
77.0385 C6H5+ 1 77.0386 -0.47
79.0543 C6H7+ 1 79.0542 0.32
80.0495 C5H6N+ 1 80.0495 0.25
81.0699 C6H9+ 1 81.0699 -0.26
82.0652 C5H8N+ 1 82.0651 0.6
83.0491 C5H7O+ 1 83.0491 -0.63
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.11
94.0651 C6H8N+ 1 94.0651 0.21
95.049 C6H7O+ 1 95.0491 -1.03
95.0729 C6H9N+ 1 95.073 -0.53
95.0859 C7H11+ 1 95.0855 3.45
96.0808 C6H10N+ 1 96.0808 -0.05
97.0649 C6H9O+ 1 97.0648 0.93
103.0542 C8H7+ 1 103.0542 0.21
106.0651 C7H8N+ 1 106.0651 -0.33
108.0807 C7H10N+ 1 108.0808 -0.38
109.0648 C7H9O+ 1 109.0648 0.45
110.0599 C6H8NO+ 1 110.06 -1.41
110.0965 C7H12N+ 1 110.0964 0.66
111.0441 C6H7O2+ 1 111.0441 0.04
118.0652 C8H8N+ 1 118.0651 0.33
119.0732 C8H9N+ 1 119.073 2.51
120.0808 C8H10N+ 1 120.0808 0.01
121.0647 C8H9O+ 1 121.0648 -0.63
121.0886 C8H11N+ 1 121.0886 0.01
122.0964 C8H12N+ 1 122.0964 -0.48
123.0439 C7H7O2+ 1 123.0441 -0.98
123.0801 C8H11O+ 1 123.0804 -2.41
125.0596 C7H9O2+ 1 125.0597 -1.02
136.0755 C8H10NO+ 1 136.0757 -1.26
136.1126 C9H14N+ 1 136.1121 3.61
137.0594 C8H9O2+ 1 137.0597 -2.1
138.0913 C8H12NO+ 1 138.0913 -0.03
139.0755 C8H11O2+ 1 139.0754 0.77
140.1076 C8H14NO+ 1 140.107 4.21
141.0547 C7H9O3+ 1 141.0546 0.49
146.0962 C10H12N+ 1 146.0964 -1.63
148.1123 C10H14N+ 1 148.1121 1.26
149.0596 C9H9O2+ 1 149.0597 -0.61
151.0753 C9H11O2+ 1 151.0754 -0.31
156.1019 C8H14NO2+ 1 156.1019 0.26
164.107 C10H14NO+ 1 164.107 0.24
165.0548 C9H9O3+ 1 165.0546 1.25
167.0698 C9H11O3+ 1 167.0703 -2.96
182.1173 C10H16NO2+ 1 182.1176 -1.39
192.1026 C11H14NO2+ 1 192.1019 3.74
220.1336 C13H18NO2+ 1 220.1332 1.59
322.165 C17H24NO5+ 1 322.1649 0.28
350.1599 C18H24NO6+ 1 350.1598 0.27
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
67.0542 7003.9 36
68.0494 3925.8 20
77.0385 2007.3 10
79.0543 3691 19
80.0495 10159.4 53
81.0699 4618.4 24
82.0652 7002 36
83.0491 2524.4 13
91.0542 8061.4 42
93.0699 19690.5 103
94.0651 23576.1 123
95.049 3229.3 16
95.0729 2149.2 11
95.0859 2292.8 12
96.0808 16898.9 88
97.0649 2061.8 10
103.0542 7368.5 38
106.0651 4423.1 23
108.0807 7766.1 40
109.0648 6029.4 31
110.0599 3259.8 17
110.0965 8243.6 43
111.0441 3608.9 18
118.0652 7253.9 38
119.0732 1632.9 8
120.0808 113557.3 595
121.0647 4639.5 24
121.0886 5837.9 30
122.0964 14482.8 75
123.0439 4182.8 21
123.0801 1707.8 8
125.0596 3730.7 19
136.0755 3280.6 17
136.1126 1101.3 5
137.0594 1515 7
138.0913 102456.3 537
139.0755 1273.6 6
140.1076 932.4 4
141.0547 7599.7 39
146.0962 2138.6 11
148.1123 1667.7 8
149.0596 2252.8 11
151.0753 1161.4 6
156.1019 1612.6 8
164.107 18987.3 99
165.0548 3650.8 19
167.0698 1855.3 9
182.1173 2820.3 14
192.1026 1445 7
220.1336 5730.9 30
322.165 12693.5 66
350.1599 190567.1 999
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