ACCESSION: MSBNK-NaToxAq-NA001209
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.555 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.1667
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: splash10-0a4i-3902000000-5146cf3028e6b5c78098
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.67
67.0541 C5H7+ 1 67.0542 -1.78
72.0807 C4H10N+ 1 72.0808 -0.88
79.0543 C6H7+ 1 79.0542 0.4
81.0698 C6H9+ 1 81.0699 -0.39
83.0855 C6H11+ 1 83.0855 -0.6
84.0808 C5H10N+ 1 84.0808 -0.21
91.0542 C7H7+ 1 91.0542 -0.82
93.0699 C7H9+ 1 93.0699 -0.29
95.0855 C7H11+ 1 95.0855 -0.78
105.0698 C8H9+ 1 105.0699 -0.48
107.0853 C8H11+ 1 107.0855 -2.38
109.1011 C8H13+ 1 109.1012 -0.52
117.0702 C9H9+ 1 117.0699 2.7
119.0854 C9H11+ 1 119.0855 -1.33
121.101 C9H13+ 1 121.1012 -1.12
123.1167 C9H15+ 1 123.1168 -1.16
131.0854 C10H11+ 1 131.0855 -0.8
133.1011 C10H13+ 1 133.1012 -0.3
135.1168 C10H15+ 1 135.1168 -0.36
145.1011 C11H13+ 1 145.1012 -0.42
147.1168 C11H15+ 1 147.1168 -0.27
149.1324 C11H17+ 1 149.1325 -0.65
157.1016 C12H13+ 1 157.1012 2.63
159.1168 C12H15+ 1 159.1168 -0.34
161.1325 C12H17+ 1 161.1325 0
171.1173 C13H15+ 1 171.1168 2.99
173.1324 C13H17+ 1 173.1325 -0.38
175.1479 C13H19+ 1 175.1481 -1.22
185.1324 C14H17+ 1 185.1325 -0.49
187.1481 C14H19+ 1 187.1481 0.01
199.1484 C15H19+ 1 199.1481 1.53
201.1635 C15H21+ 1 201.1638 -1.22
213.1638 C16H21+ 1 213.1638 0.05
269.2262 C20H29+ 1 269.2264 -0.6
312.2687 C22H34N+ 1 312.2686 0.38
357.3263 C24H41N2+ 1 357.3264 -0.27
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.054 2323.7 28
67.0541 5874 71
72.0807 5177.1 62
79.0543 3966.1 47
81.0698 11592.6 140
83.0855 3859.8 46
84.0808 49314.1 596
91.0542 4981.5 60
93.0699 9780.5 118
95.0855 7492.3 90
105.0698 11345.7 137
107.0853 6265.5 75
109.1011 20229 244
117.0702 3030.9 36
119.0854 6463.3 78
121.101 7403 89
123.1167 2529.4 30
131.0854 4726.3 57
133.1011 14293.3 172
135.1168 19959.3 241
145.1011 12240.9 147
147.1168 37695.4 455
149.1324 4173.5 50
157.1016 2112.7 25
159.1168 48597.8 587
161.1325 37645.4 455
171.1173 1583.2 19
173.1324 16324.5 197
175.1479 2546.4 30
185.1324 3124.2 37
187.1481 24173.6 292
199.1484 2562.6 30
201.1635 2611.6 31
213.1638 4632.5 55
269.2262 22359.1 270
312.2687 11222.2 135
357.3263 82647.5 999
//
