ACCESSION: MSBNK-NaToxAq-NA003589
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2020.02.22
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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 0.956 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
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: splash10-0006-9400000000-9903de84e9fe945b43ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.51
55.0541 C4H7+ 1 55.0542 -2.83
65.0386 C5H5+ 1 65.0386 -0.38
67.0416 C4H5N+ 1 67.0417 -0.54
67.0542 C5H7+ 1 67.0542 -0.24
68.0494 C4H6N+ 1 68.0495 -0.87
69.0335 C4H5O+ 1 69.0335 -0.44
69.0698 C5H9+ 1 69.0699 -0.9
77.0386 C6H5+ 1 77.0386 0.12
78.0338 C5H4N+ 1 78.0338 0.21
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.41
81.0334 C5H5O+ 1 81.0335 -1.27
81.0573 C5H7N+ 1 81.0573 -0.02
81.0699 C6H9+ 1 81.0699 0.23
82.0651 C5H8N+ 1 82.0651 0.29
83.0125 C4H3O2+ 1 83.0128 -2.9
83.0492 C5H7O+ 1 83.0491 0.39
83.073 C5H9N+ 1 83.073 0.87
84.0443 C4H6NO+ 1 84.0444 -0.9
91.0542 C7H7+ 1 91.0542 0.21
92.0495 C6H6N+ 1 92.0495 0.3
93.0574 C6H7N+ 1 93.0573 0.86
93.0699 C7H9+ 1 93.0699 0.09
94.0651 C6H8N+ 1 94.0651 0.19
95.0491 C6H7O+ 1 95.0491 -0.08
95.073 C6H9N+ 1 95.073 0.34
95.0855 C7H11+ 1 95.0855 -0.73
96.0808 C6H10N+ 1 96.0808 0.03
97.065 C6H9O+ 1 97.0648 1.67
103.0542 C8H7+ 1 103.0542 -0.25
105.0572 C7H7N+ 1 105.0573 -0.72
105.0697 C8H9+ 1 105.0699 -1.91
106.0652 C7H8N+ 1 106.0651 0.37
107.0492 C7H7O+ 1 107.0491 0.14
107.0732 C7H9N+ 1 107.073 2.16
108.0807 C7H10N+ 1 108.0808 -0.25
109.0648 C7H9O+ 1 109.0648 0.16
109.0884 C7H11N+ 1 109.0886 -1.43
110.06 C6H8NO+ 1 110.06 -0.08
110.0965 C7H12N+ 1 110.0964 0.32
111.044 C6H7O2+ 1 111.0441 -0.57
118.0651 C8H8N+ 1 118.0651 -0.03
119.073 C8H9N+ 1 119.073 0.42
120.0808 C8H10N+ 1 120.0808 0.11
121.0649 C8H9O+ 1 121.0648 1.05
121.0886 C8H11N+ 1 121.0886 -0.26
122.0964 C8H12N+ 1 122.0964 -0.24
125.06 C7H9O2+ 1 125.0597 2.34
136.0757 C8H10NO+ 1 136.0757 -0.27
138.0914 C8H12NO+ 1 138.0913 0.39
146.0967 C10H12N+ 1 146.0964 1.81
220.1338 C13H18NO2+ 1 220.1332 2.77
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0385 1599 22
55.0541 1638.3 23
65.0386 4291.3 60
67.0416 4347.8 61
67.0542 42366 598
68.0494 14420.4 203
69.0335 1272.1 17
69.0698 3728.8 52
77.0386 15543.2 219
78.0338 1493.4 21
79.0543 20855.2 294
80.0495 30610 432
81.0334 1261.5 17
81.0573 10195.4 144
81.0699 12367.8 174
82.0651 20207.6 285
83.0125 2134.6 30
83.0492 8477.6 119
83.073 1342.4 18
84.0443 2402.9 33
91.0542 33349.4 471
92.0495 7284.3 102
93.0574 6455.3 91
93.0699 19840.6 280
94.0651 70705.4 999
95.0491 8840.4 124
95.073 5182.4 73
95.0855 2625 37
96.0808 36856.4 520
97.065 1849.9 26
103.0542 12651.4 178
105.0572 6116.3 86
105.0697 4337.1 61
106.0652 7600.1 107
107.0492 1107.3 15
107.0732 3428.6 48
108.0807 14474.9 204
109.0648 13611.4 192
109.0884 1685.1 23
110.06 3535.9 49
110.0965 10226 144
111.044 5258.4 74
118.0651 15304.5 216
119.073 3363.8 47
120.0808 57192.5 808
121.0649 2944.7 41
121.0886 3593.2 50
122.0964 15851.1 223
125.06 2436.6 34
136.0757 3608.3 50
138.0914 18751.8 264
146.0967 1946.4 27
220.1338 3270.7 46
//
