ACCESSION: MSBNK-NaToxAq-NA003227
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-006x-9700000000-6f309e8a8f7cdca9d44e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.8
65.0384 C5H5+ 1 65.0386 -2.32
67.0416 C4H5N+ 1 67.0417 -1.27
67.0542 C5H7+ 1 67.0542 -0.06
68.0495 C4H6N+ 1 68.0495 -0.34
69.0336 C4H5O+ 1 69.0335 2.19
69.057 C4H7N+ 1 69.0573 -4.09
69.0697 C5H9+ 1 69.0699 -2.03
77.0386 C6H5+ 1 77.0386 0.57
79.0543 C6H7+ 1 79.0542 0.41
80.0495 C5H6N+ 1 80.0495 0.6
81.0574 C5H7N+ 1 81.0573 1.68
81.0699 C6H9+ 1 81.0699 0.52
82.0652 C5H8N+ 1 82.0651 0.6
83.0492 C5H7O+ 1 83.0491 0.9
84.0444 C4H6NO+ 1 84.0444 -0.13
91.0543 C7H7+ 1 91.0542 0.45
92.0495 C6H6N+ 1 92.0495 0.22
93.0574 C6H7N+ 1 93.0573 0.93
93.0699 C7H9+ 1 93.0699 0.74
94.0652 C6H8N+ 1 94.0651 0.57
95.0492 C6H7O+ 1 95.0491 0.3
95.073 C6H9N+ 1 95.073 0.96
95.0857 C7H11+ 1 95.0855 1.97
96.0808 C6H10N+ 1 96.0808 0.39
97.0648 C6H9O+ 1 97.0648 0.53
99.0438 C5H7O2+ 1 99.0441 -2.32
103.0543 C8H7+ 1 103.0542 0.28
105.0573 C7H7N+ 1 105.0573 0.24
105.0699 C8H9+ 1 105.0699 0.14
106.0651 C7H8N+ 1 106.0651 -0.19
107.0726 C7H9N+ 1 107.073 -3.04
108.0808 C7H10N+ 1 108.0808 0.18
109.0648 C7H9O+ 1 109.0648 0.37
110.0602 C6H8NO+ 1 110.06 1.24
110.0965 C7H12N+ 1 110.0964 0.81
111.0441 C6H7O2+ 1 111.0441 0.12
118.0651 C8H8N+ 1 118.0651 0.05
119.0729 C8H9N+ 1 119.073 -0.64
120.0808 C8H10N+ 1 120.0808 0.58
121.0649 C8H9O+ 1 121.0648 1.01
121.0888 C8H11N+ 1 121.0886 1.28
122.0965 C8H12N+ 1 122.0964 0.21
123.0441 C7H7O2+ 1 123.0441 0.58
125.0599 C7H9O2+ 1 125.0597 1.19
136.0756 C8H10NO+ 1 136.0757 -0.63
137.0594 C8H9O2+ 1 137.0597 -2.59
138.0914 C8H12NO+ 1 138.0913 0.7
146.0966 C10H12N+ 1 146.0964 1.36
164.1074 C10H14NO+ 1 164.107 2.47
220.1334 C13H18NO2+ 1 220.1332 1.11
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
55.054 1069 18
65.0384 2207.5 38
67.0416 1980.8 34
67.0542 25295.8 441
68.0495 9981 174
69.0336 1140.7 19
69.057 1407.8 24
69.0697 1587.7 27
77.0386 8911.3 155
79.0543 12448.3 217
80.0495 20298.7 354
81.0574 4158.5 72
81.0699 9139.6 159
82.0652 15098.2 263
83.0492 4638.9 81
84.0444 1683.6 29
91.0543 22625.2 395
92.0495 3440.8 60
93.0574 3853 67
93.0699 20002.4 349
94.0652 49245.5 860
95.0492 6829 119
95.073 4609.8 80
95.0857 1682.1 29
96.0808 33941.2 592
97.0648 2829.9 49
99.0438 1234.6 21
103.0543 12803.8 223
105.0573 3650.5 63
105.0699 2050.9 35
106.0651 6186.4 108
107.0726 2835.3 49
108.0808 12111.5 211
109.0648 12829.9 224
110.0602 3284.9 57
110.0965 9282.1 162
111.0441 4464.4 77
118.0651 11131.4 194
119.0729 2332 40
120.0808 57188.4 999
121.0649 4156.1 72
121.0888 6781.2 118
122.0965 12493.1 218
123.0441 3298.3 57
125.0599 3128.8 54
136.0756 2159.4 37
137.0594 1068.6 18
138.0914 35247.4 615
146.0966 2296.2 40
164.1074 2760.6 48
220.1334 5471.8 95
//
