ACCESSION: MSBNK-NaToxAq-NA000674
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 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$SPLASH: splash10-00kf-9400000000-634d915ef61971e2ce5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0383 C4H5+ 1 53.0386 -4.42
55.054 C4H7+ 1 55.0542 -3.23
65.0385 C5H5+ 1 65.0386 -1.18
67.0416 C4H5N+ 1 67.0417 -1.29
67.0542 C5H7+ 1 67.0542 -0.76
68.0494 C4H6N+ 1 68.0495 -1.81
77.0386 C6H5+ 1 77.0386 -0.23
79.0542 C6H7+ 1 79.0542 -0.76
80.0495 C5H6N+ 1 80.0495 0.21
81.0573 C5H7N+ 1 81.0573 0.36
81.0699 C6H9+ 1 81.0699 0.6
82.0651 C5H8N+ 1 82.0651 -0.9
83.0493 C5H7O+ 1 83.0491 2.18
91.0543 C7H7+ 1 91.0542 0.81
92.0497 C6H6N+ 1 92.0495 2.35
93.0574 C6H7N+ 1 93.0573 0.73
93.0699 C7H9+ 1 93.0699 0.21
94.0651 C6H8N+ 1 94.0651 0.11
95.0491 C6H7O+ 1 95.0491 -0.57
95.0731 C6H9N+ 1 95.073 1.61
96.0807 C6H10N+ 1 96.0808 -0.88
103.0541 C8H7+ 1 103.0542 -1.35
105.0446 C6H5N2+ 1 105.0447 -1.18
105.0575 C7H7N+ 1 105.0573 1.48
105.0702 C8H9+ 1 105.0699 3.12
106.0651 C7H8N+ 1 106.0651 -0.07
108.0807 C7H10N+ 1 108.0808 -0.41
109.065 C7H9O+ 1 109.0648 1.69
110.0597 C6H8NO+ 1 110.06 -3.07
110.0964 C7H12N+ 1 110.0964 0.04
111.044 C6H7O2+ 1 111.0441 -0.09
118.0652 C8H8N+ 1 118.0651 0.72
119.073 C8H9N+ 1 119.073 0.47
120.0808 C8H10N+ 1 120.0808 -0.02
121.0653 C8H9O+ 1 121.0648 4.58
122.0965 C8H12N+ 1 122.0964 0.82
123.0437 C7H7O2+ 1 123.0441 -2.73
138.0912 C8H12NO+ 1 138.0913 -1.31
220.1328 C13H18NO2+ 1 220.1332 -1.87
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
53.0383 2112.6 75
55.054 1877.3 66
65.0385 3074.6 109
67.0416 2372.4 84
67.0542 21376 761
68.0494 7093.1 252
77.0386 6699.5 238
79.0542 7222.3 257
80.0495 12177.2 433
81.0573 3468.9 123
81.0699 4003.5 142
82.0651 6599.7 235
83.0493 3053.2 108
91.0543 12607.5 449
92.0497 2245.9 79
93.0574 2282.4 81
93.0699 7602 270
94.0651 28050.4 999
95.0491 2478.6 88
95.0731 1631.2 58
96.0807 13279 472
103.0541 4906.6 174
105.0446 4809.1 171
105.0575 2155.6 76
105.0702 1217.6 43
106.0651 3021.9 107
108.0807 6644.3 236
109.065 4466.7 159
110.0597 2141.9 76
110.0964 2998.2 106
111.044 1247.3 44
118.0652 5547.7 197
119.073 1661 59
120.0808 21967.8 782
121.0653 1543.4 54
122.0965 4955.8 176
123.0437 1100.1 39
138.0912 7126.3 253
220.1328 1475.3 52
//
