ACCESSION: MSBNK-NaToxAq-NA000672
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 154
CH$NAME: Erucifoline
CH$NAME: CID 75092738
CH$NAME: 9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.0^{5,7}.0^{15,18}]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO6
CH$EXACT_MASS: 349.1525
CH$SMILES: CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
CH$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
CH$LINK: PUBCHEM
CID:75092738
CH$LINK: INCHIKEY
NOQVBHHOUTTZGE-UHFFFAOYSA-N
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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.053 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1596
MS$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 2.11.0
PK$SPLASH: splash10-006x-9600000000-b3c8b933f61460cedff9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -2.84
55.0541 C4H7+ 1 55.0542 -1.43
65.0385 C5H5+ 1 65.0386 -0.6
67.0417 C4H5N+ 1 67.0417 0.19
67.0542 C5H7+ 1 67.0542 -0.31
68.0494 C4H6N+ 1 68.0495 -0.47
77.0387 C6H5+ 1 77.0386 0.96
79.0543 C6H7+ 1 79.0542 0.88
80.0495 C5H6N+ 1 80.0495 0.59
81.0574 C5H7N+ 1 81.0573 1.11
81.0699 C6H9+ 1 81.0699 0.6
82.0652 C5H8N+ 1 82.0651 0.41
83.0492 C5H7O+ 1 83.0491 0.8
91.0543 C7H7+ 1 91.0542 0.73
92.0495 C6H6N+ 1 92.0495 0.2
93.0574 C6H7N+ 1 93.0573 0.89
93.0699 C7H9+ 1 93.0699 0.53
94.0652 C6H8N+ 1 94.0651 0.35
95.0493 C6H7O+ 1 95.0491 1.27
95.073 C6H9N+ 1 95.073 0.81
96.0808 C6H10N+ 1 96.0808 0.47
103.0543 C8H7+ 1 103.0542 0.42
105.0448 C6H5N2+ 1 105.0447 0.85
105.0575 C7H7N+ 1 105.0573 1.84
105.0698 C8H9+ 1 105.0699 -0.51
106.0653 C7H8N+ 1 106.0651 1.72
108.0809 C7H10N+ 1 108.0808 0.79
109.0649 C7H9O+ 1 109.0648 0.92
110.0601 C6H8NO+ 1 110.06 0.88
110.0965 C7H12N+ 1 110.0964 1.01
111.0442 C6H7O2+ 1 111.0441 1.15
118.0652 C8H8N+ 1 118.0651 0.46
119.073 C8H9N+ 1 119.073 0.54
120.0809 C8H10N+ 1 120.0808 0.74
121.0648 C8H9O+ 1 121.0648 -0.08
121.0886 C8H11N+ 1 121.0886 -0.38
122.0965 C8H12N+ 1 122.0964 0.38
123.0442 C7H7O2+ 1 123.0441 1.05
125.06 C7H9O2+ 1 125.0597 2.16
134.0959 C9H12N+ 1 134.0964 -3.79
136.0759 C8H10NO+ 1 136.0757 1.55
137.0594 C8H9O2+ 1 137.0597 -1.91
138.0914 C8H12NO+ 1 138.0913 0.46
139.0996 C8H13NO+ 1 139.0992 3.27
140.1067 C8H14NO+ 1 140.107 -2.23
141.0549 C7H9O3+ 1 141.0546 2.08
146.0966 C10H12N+ 1 146.0964 1.29
164.1072 C10H14NO+ 1 164.107 1.11
220.1334 C13H18NO2+ 1 220.1332 0.7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0384 2836.7 49
55.0541 5551.9 96
65.0385 3633 63
67.0417 4035.5 70
67.0542 33212.6 578
68.0494 12485 217
77.0387 9689.7 168
79.0543 13068.2 227
80.0495 21819 379
81.0574 5580.3 97
81.0699 9690.5 168
82.0652 16906.1 294
83.0492 6360 110
91.0543 22895.2 398
92.0495 4499.5 78
93.0574 2752.4 47
93.0699 18564.5 323
94.0652 50201.7 874
95.0493 5879.7 102
95.073 5159.3 89
96.0808 32184.3 560
103.0543 9374.1 163
105.0448 7075.2 123
105.0575 2499.3 43
105.0698 3901.8 67
106.0653 5019.6 87
108.0809 10912.9 190
109.0649 10921.8 190
110.0601 2819.1 49
110.0965 8019.3 139
111.0442 4329.5 75
118.0652 11238.9 195
119.073 2858.3 49
120.0809 57364.8 999
121.0648 4288.9 74
121.0886 5199 90
122.0965 14062.9 244
123.0442 3606.6 62
125.06 2494.5 43
134.0959 1126.1 19
136.0759 2232.2 38
137.0594 1623.2 28
138.0914 33818.8 588
139.0996 1043.5 18
140.1067 1309.1 22
141.0549 1436.3 25
146.0966 1150.8 20
164.1072 2035.9 35
220.1334 4324.4 75
//
