ACCESSION: MSBNK-NaToxAq-NA003226
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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$CHROMATOGRAPHY: RETENTION_TIME 0.959 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1597
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: splash10-0076-8900000000-88db45e19b27dacd3b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.35
55.054 C4H7+ 1 55.0542 -3.28
65.0385 C5H5+ 1 65.0386 -1.27
67.0416 C4H5N+ 1 67.0417 -0.36
67.0542 C5H7+ 1 67.0542 -0.4
68.0494 C4H6N+ 1 68.0495 -1.01
69.0573 C4H7N+ 1 69.0573 0.11
69.0699 C5H9+ 1 69.0699 -0.26
77.0386 C6H5+ 1 77.0386 0.17
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 0.41
81.0336 C5H5O+ 1 81.0335 1.38
81.0573 C5H7N+ 1 81.0573 0.18
81.0699 C6H9+ 1 81.0699 0.42
82.0651 C5H8N+ 1 82.0651 0.14
83.0492 C5H7O+ 1 83.0491 0.25
84.0444 C4H6NO+ 1 84.0444 -0.31
84.0805 C5H10N+ 1 84.0808 -3.32
86.0601 C4H8NO+ 1 86.06 1.02
91.0543 C7H7+ 1 91.0542 0.28
92.0493 C6H6N+ 1 92.0495 -1.44
93.0574 C6H7N+ 1 93.0573 1.18
93.0699 C7H9+ 1 93.0699 -0.08
94.0651 C6H8N+ 1 94.0651 -0.08
95.0492 C6H7O+ 1 95.0491 0.38
95.0729 C6H9N+ 1 95.073 -0.65
95.0855 C7H11+ 1 95.0855 0.05
96.0808 C6H10N+ 1 96.0808 0.07
97.0648 C6H9O+ 1 97.0648 0.37
103.0542 C8H7+ 1 103.0542 -0.09
105.0572 C7H7N+ 1 105.0573 -0.56
105.0699 C8H9+ 1 105.0699 0.14
106.0652 C7H8N+ 1 106.0651 0.31
107.073 C7H9N+ 1 107.073 0.6
108.0808 C7H10N+ 1 108.0808 -0.18
109.0648 C7H9O+ 1 109.0648 0.3
109.0885 C7H11N+ 1 109.0886 -0.8
110.0599 C6H8NO+ 1 110.06 -1.54
110.0964 C7H12N+ 1 110.0964 -0.02
111.0441 C6H7O2+ 1 111.0441 -0.02
111.0807 C7H11O+ 1 111.0804 2.17
118.0651 C8H8N+ 1 118.0651 -0.21
119.0729 C8H9N+ 1 119.073 -0.2
120.0808 C8H10N+ 1 120.0808 0.14
121.0648 C8H9O+ 1 121.0648 -0.25
121.0887 C8H11N+ 1 121.0886 0.65
122.0964 C8H12N+ 1 122.0964 0.15
123.0441 C7H7O2+ 1 123.0441 0.58
123.0802 C8H11O+ 1 123.0804 -1.66
125.0596 C7H9O2+ 1 125.0597 -0.76
136.0756 C8H10NO+ 1 136.0757 -0.63
136.1124 C9H14N+ 1 136.1121 2.11
137.0597 C8H9O2+ 1 137.0597 -0.03
138.0913 C8H12NO+ 1 138.0913 -0.07
139.0753 C8H11O2+ 1 139.0754 -0.59
139.0992 C8H13NO+ 1 139.0992 0.03
140.1074 C8H14NO+ 1 140.107 2.64
141.0546 C7H9O3+ 1 141.0546 0.12
146.0964 C10H12N+ 1 146.0964 -0.41
156.1022 C8H14NO2+ 1 156.1019 1.9
164.1071 C10H14NO+ 1 164.107 0.7
165.0548 C9H9O3+ 1 165.0546 0.97
182.1176 C10H16NO2+ 1 182.1176 0.38
220.1332 C13H18NO2+ 1 220.1332 0.07
236.1288 C13H18NO3+ 1 236.1281 2.67
350.1601 C18H24NO6+ 1 350.1598 0.88
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0385 1683.3 16
55.054 2173.6 21
65.0385 3016.4 30
67.0416 2530.7 25
67.0542 35214.7 355
68.0494 12368.8 124
69.0573 1576.3 15
69.0699 2226.8 22
77.0386 10619.2 107
79.0542 15863.1 160
80.0495 25531.7 257
81.0336 2394.5 24
81.0573 5844 58
81.0699 13468.6 135
82.0651 25710.1 259
83.0492 7989.4 80
84.0444 2722.4 27
84.0805 1072.8 10
86.0601 1486.2 14
91.0543 26883.7 271
92.0493 4116.3 41
93.0574 3182.6 32
93.0699 30018.5 302
94.0651 73296.1 739
95.0492 8591.3 86
95.0729 6422.1 64
95.0855 3427.3 34
96.0808 45818.1 462
97.0648 3555.8 35
103.0542 16537.9 166
105.0572 3999.6 40
105.0699 5280.6 53
106.0652 7809.9 78
107.073 3185 32
108.0808 16238.6 163
109.0648 17634.3 177
109.0885 2620.6 26
110.0599 4441.3 44
110.0964 17607.1 177
111.0441 6601.1 66
111.0807 1847.8 18
118.0651 16957.2 171
119.0729 4158.6 41
120.0808 99037.7 999
121.0648 6857.2 69
121.0887 9152.9 92
122.0964 24932.5 251
123.0441 5999.7 60
123.0802 2572.7 25
125.0596 4669.5 47
136.0756 5859.2 59
136.1124 1314.9 13
137.0597 3049.8 30
138.0913 70260 708
139.0753 1023.8 10
139.0992 1283.7 12
140.1074 1798.3 18
141.0546 3291.1 33
146.0964 3409.3 34
156.1022 2290.6 23
164.1071 6450.2 65
165.0548 1629.5 16
182.1176 1366.9 13
220.1332 9745.8 98
236.1288 1417.5 14
350.1601 5739.2 57
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