ACCESSION: MSBNK-NaToxAq-NA001842
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, 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 12
CH$NAME: Conessine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H40N2
CH$EXACT_MASS: 356.3191
CH$SMILES: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
CH$IUPAC: InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
CH$LINK: INCHIKEY
GPLGAQQQNWMVMM-MYAJQUOBSA-N
CH$LINK: PUBCHEM
CID:441082
CH$LINK: COMPTOX
DTXSID6046000
AC$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 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.398 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.1666
MS$FOCUSED_ION: PRECURSOR_M/Z 357.3264
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-03di-0519000000-e042edf4d79710ea2f7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -0.65
107.0852 C8H11+ 1 107.0855 -2.68
115.0542 C9H7+ 1 115.0542 -0.61
117.0697 C9H9+ 1 117.0699 -1.53
119.0855 C9H11+ 1 119.0855 -0.43
121.1012 C9H13+ 1 121.1012 0.39
123.1167 C9H15+ 1 123.1168 -1.25
129.0697 C10H9+ 1 129.0699 -1.06
131.0854 C10H11+ 1 131.0855 -1.06
133.1011 C10H13+ 1 133.1012 -0.26
135.1169 C10H15+ 1 135.1168 0.3
143.0856 C11H11+ 1 143.0855 0.82
144.0929 C11H12+ 1 144.0934 -3.01
145.1011 C11H13+ 1 145.1012 -0.57
147.1167 C11H15+ 1 147.1168 -0.88
149.1324 C11H17+ 1 149.1325 -0.46
157.1009 C12H13+ 1 157.1012 -1.62
159.1168 C12H15+ 1 159.1168 -0.34
161.1324 C12H17+ 1 161.1325 -0.52
171.1168 C13H15+ 1 171.1168 -0.19
173.1325 C13H17+ 1 173.1325 0.09
175.1477 C13H19+ 1 175.1481 -2.35
185.1322 C14H17+ 1 185.1325 -1.68
187.1481 C14H19+ 1 187.1481 -0.36
199.148 C15H19+ 1 199.1481 -0.68
201.1637 C15H21+ 1 201.1638 -0.38
211.149 C16H19+ 1 211.1481 3.98
213.1637 C16H21+ 1 213.1638 -0.44
227.1794 C17H23+ 1 227.1794 0.09
240.1873 C18H24+ 1 240.1873 0.23
241.1956 C18H25+ 1 241.1951 2.32
269.2262 C20H29+ 1 269.2264 -0.7
281.2269 C21H29+ 1 281.2264 1.99
298.2537 C21H32N+ 1 298.2529 2.68
299.261 C21H33N+ 1 299.2608 0.99
312.2683 C22H34N+ 1 312.2686 -0.76
326.2836 C23H36N+ 1 326.2842 -2.03
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
105.0698 8786.9 11
107.0852 3403.4 4
115.0542 3016.2 3
117.0697 10122.6 13
119.0855 11058.7 14
121.1012 3727.4 4
123.1167 2563.9 3
129.0697 5891.4 7
131.0854 22792.5 29
133.1011 13084.5 16
135.1169 7244.4 9
143.0856 3107.1 3
144.0929 2894.5 3
145.1011 24584.9 31
147.1167 34785 44
149.1324 5096.3 6
157.1009 8111 10
159.1168 84784.8 109
161.1324 65973.7 84
171.1168 9025.6 11
173.1325 41484.2 53
175.1477 5265.2 6
185.1322 13751.4 17
187.1481 52957 68
199.148 16162.4 20
201.1637 6304 8
211.149 1619.9 2
213.1637 14801.1 19
227.1794 10473.4 13
240.1873 2013.5 2
241.1956 2282.9 2
269.2262 121393.8 156
281.2269 4320.7 5
298.2537 2339.2 3
299.261 5484.8 7
312.2683 776552.1 999
326.2836 3960.2 5
//
