ACCESSION: MSBNK-NaToxAq-NA000694
RECORD_TITLE: Senkirkine; 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 158
CH$NAME: Senkirkine
CH$NAME: (1R,4Z,6R,7R,11Z)-4-Ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H27NO6
CH$EXACT_MASS: 365.1838
CH$SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
CH$IUPAC: InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
CH$LINK: CHEMSPIDER
10254880
CH$LINK: INCHIKEY
HPDHKHMHQGCNPE-QLJRNOHWSA-N
CH$LINK: PUBCHEM
CID:5281752
CH$LINK: COMPTOX
DTXSID4021266
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.949 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 366.1909
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1911
MS$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: splash10-00xu-6900000000-6c2fca9308d3ad425a8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.4
67.0543 C5H7+ 1 67.0542 0.6
70.065 C4H8N+ 1 70.0651 -1.2
77.0386 C6H5+ 1 77.0386 0.17
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.04
83.0492 C5H7O+ 1 83.0491 1.26
91.0542 C7H7+ 1 91.0542 0.14
94.0651 C6H8N+ 1 94.0651 -0.46
95.0491 C6H7O+ 1 95.0491 -0.41
96.0807 C6H10N+ 1 96.0808 -0.88
97.0644 C6H9O+ 1 97.0648 -4.21
105.07 C8H9+ 1 105.0699 1.45
107.0491 C7H7O+ 1 107.0491 -0.78
107.0729 C7H9N+ 1 107.073 -0.9
107.0854 C8H11+ 1 107.0855 -1.5
110.06 C6H8NO+ 1 110.06 -0.57
120.0808 C8H10N+ 1 120.0808 0.42
122.06 C7H8NO+ 1 122.06 -0.36
122.0963 C8H12N+ 1 122.0964 -0.87
124.0757 C7H10NO+ 1 124.0757 -0.25
125.0596 C7H9O2+ 1 125.0597 -0.89
125.0961 C8H13O+ 1 125.0961 0.02
135.0804 C9H11O+ 1 135.0804 -0.24
140.0705 C7H10NO2+ 1 140.0706 -0.53
150.0914 C9H12NO+ 1 150.0913 0.54
168.1018 C9H14NO2+ 1 168.1019 -0.58
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0541 4091.8 75
67.0543 5990 110
70.065 53946.5 999
77.0386 3907.8 72
79.0542 15941.6 295
81.0699 5808.6 107
83.0492 2344.8 43
91.0542 5400.7 100
94.0651 25275.9 468
95.0491 8776.7 162
96.0807 4303.3 79
97.0644 2057.4 38
105.07 2344.4 43
107.0491 13401.4 248
107.0729 3618.6 67
107.0854 11631.8 215
110.06 15316.1 283
120.0808 3582.6 66
122.06 30812.5 570
122.0963 5467.9 101
124.0757 2017.8 37
125.0596 3943.3 73
125.0961 3143.1 58
135.0804 2920.8 54
140.0705 27371.6 506
150.0914 4687.1 86
168.1018 53056.7 982
//
