ACCESSION: MSBNK-NaToxAq-NA000577
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 40%; 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 134
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 1.052 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1595
MS$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$SPLASH: splash10-0udi-0409000000-91aa62faa4fc1da46dfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0701 C7H9+ 1 93.0699 1.88
96.0809 C6H10N+ 1 96.0808 1.36
103.0543 C8H7+ 1 103.0542 0.65
105.0698 C8H9+ 1 105.0699 -0.59
106.0651 C7H8N+ 1 106.0651 0.11
107.0733 C7H9N+ 1 107.073 3.21
108.0807 C7H10N+ 1 108.0808 -0.66
109.0649 C7H9O+ 1 109.0648 0.86
110.0965 C7H12N+ 1 110.0964 1
111.0444 C6H7O2+ 1 111.0441 3.53
117.0573 C8H7N+ 1 117.0573 0.33
118.0651 C8H8N+ 1 118.0651 0.02
119.0732 C8H9N+ 1 119.073 1.76
120.0808 C8H10N+ 1 120.0808 0.3
121.0647 C8H9O+ 1 121.0648 -0.78
121.0888 C8H11N+ 1 121.0886 1.82
122.0964 C8H12N+ 1 122.0964 -0.12
123.0442 C7H7O2+ 1 123.0441 1.3
123.0807 C8H11O+ 1 123.0804 1.73
125.0594 C7H9O2+ 1 125.0597 -2.59
134.0967 C9H12N+ 1 134.0964 2.27
136.0759 C8H10NO+ 1 136.0757 1.59
136.112 C9H14N+ 1 136.1121 -0.38
137.0598 C8H9O2+ 1 137.0597 0.59
138.0913 C8H12NO+ 1 138.0913 0.06
139.0757 C8H11O2+ 1 139.0754 2.71
140.1067 C8H14NO+ 1 140.107 -1.85
141.0545 C7H9O3+ 1 141.0546 -0.89
146.0964 C10H12N+ 1 146.0964 0.11
148.1121 C10H14N+ 1 148.1121 0.29
149.0598 C9H9O2+ 1 149.0597 0.48
149.0835 C9H11NO+ 1 149.0835 -0.18
151.0755 C9H11O2+ 1 151.0754 0.74
156.102 C8H14NO2+ 1 156.1019 0.84
164.107 C10H14NO+ 1 164.107 0.05
165.0547 C9H9O3+ 1 165.0546 0.69
167.0708 C9H11O3+ 1 167.0703 3.15
174.0915 C11H12NO+ 1 174.0913 0.9
176.1068 C11H14NO+ 1 176.107 -1.28
182.0814 C9H12NO3+ 1 182.0812 1.21
182.1176 C10H16NO2+ 1 182.1176 0.07
192.1023 C11H14NO2+ 1 192.1019 1.97
208.0969 C11H14NO3+ 1 208.0968 0.49
220.1334 C13H18NO2+ 1 220.1332 1.07
246.1483 C15H20NO2+ 1 246.1489 -2.09
250.1045 C10H18O7+ 2 250.1047 -0.88
276.1233 C15H18NO4+ 1 276.123 0.9
278.1392 C15H20NO4+ 1 278.1387 1.79
280.1543 C15H22NO4+ 1 280.1543 0.05
292.1543 C16H22NO4+ 1 292.1543 -0.15
294.1334 C15H20NO5+ 1 294.1336 -0.52
302.1387 C17H20NO4+ 1 302.1387 -0.05
306.1338 C16H20NO5+ 1 306.1336 0.61
306.1702 C17H24NO4+ 1 306.17 0.68
320.1494 C17H22NO5+ 1 320.1492 0.62
322.165 C17H24NO5+ 1 322.1649 0.25
332.1491 C18H22NO5+ 1 332.1492 -0.58
350.1599 C18H24NO6+ 1 350.1598 0.33
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
93.0701 1759.6 1
96.0809 2334.1 2
103.0543 13386.8 12
105.0698 2047.5 1
106.0651 10943.6 10
107.0733 1348.1 1
108.0807 4532.6 4
109.0649 5900.8 5
110.0965 4781.6 4
111.0444 1753.3 1
117.0573 3539.5 3
118.0651 32175.3 31
119.0732 2563.3 2
120.0808 227996.8 220
121.0647 5235.8 5
121.0888 6097.7 5
122.0964 24892.6 24
123.0442 5239.7 5
123.0807 1766 1
125.0594 2586 2
134.0967 1993 1
136.0759 3782.7 3
136.112 8032.6 7
137.0598 3147.5 3
138.0913 115090.6 111
139.0757 1585.5 1
140.1067 1698.6 1
141.0545 8905.1 8
146.0964 10293.3 9
148.1121 6488.8 6
149.0598 4201.6 4
149.0835 1573.7 1
151.0755 2608.1 2
156.102 5663.5 5
164.107 114722.5 110
165.0547 7560.4 7
167.0708 3314.4 3
174.0915 4453.7 4
176.1068 8031.2 7
182.0814 4392.5 4
182.1176 53240.2 51
192.1023 5685.5 5
208.0969 3440.5 3
220.1334 6918.3 6
246.1483 2503.1 2
250.1045 1097.9 1
276.1233 1569 1
278.1392 7909.5 7
280.1543 16487.8 15
292.1543 8676.9 8
294.1334 6881.5 6
302.1387 15033.2 14
306.1338 2458.9 2
306.1702 3825.5 3
320.1494 29643.9 28
322.165 233521.7 225
332.1491 2706 2
350.1599 1033879.3 999
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