ACCESSION: MSBNK-NaToxAq-NA001461
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.272 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.1668
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: splash10-053r-7900000000-e2fd442290b8368d4d19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.64
67.0542 C5H7+ 1 67.0542 -0.94
72.0807 C4H10N+ 1 72.0808 -0.84
79.0542 C6H7+ 1 79.0542 -0.1
81.0699 C6H9+ 1 81.0699 -0.17
83.0855 C6H11+ 1 83.0855 -0.34
84.0808 C5H10N+ 1 84.0808 -0.26
91.0542 C7H7+ 1 91.0542 -0.31
93.0699 C7H9+ 1 93.0699 -0.01
95.0855 C7H11+ 1 95.0855 0.04
105.0698 C8H9+ 1 105.0699 -0.47
107.0854 C8H11+ 1 107.0855 -0.8
109.1012 C8H13+ 1 109.1012 -0.14
117.0699 C9H9+ 1 117.0699 0.32
119.0855 C9H11+ 1 119.0855 -0.25
121.1011 C9H13+ 1 121.1012 -0.42
123.1167 C9H15+ 1 123.1168 -0.77
129.0697 C10H9+ 1 129.0699 -1.13
131.0854 C10H11+ 1 131.0855 -0.67
133.1012 C10H13+ 1 133.1012 0.14
135.1168 C10H15+ 1 135.1168 0.05
136.1127 C9H14N+ 1 136.1121 4.23
142.078 C11H10+ 1 142.0777 1.97
143.0856 C11H11+ 1 143.0855 0.37
144.0931 C11H12+ 1 144.0934 -1.83
145.1012 C11H13+ 1 145.1012 0.21
147.1168 C11H15+ 1 147.1168 -0.04
149.1329 C11H17+ 1 149.1325 2.97
157.1015 C12H13+ 1 157.1012 2.02
159.1168 C12H15+ 1 159.1168 0.02
161.1325 C12H17+ 1 161.1325 -0.13
171.1173 C13H15+ 1 171.1168 2.76
173.1324 C13H17+ 1 173.1325 -0.7
175.1479 C13H19+ 1 175.1481 -1.12
185.1326 C14H17+ 1 185.1325 0.77
187.1481 C14H19+ 1 187.1481 -0.08
199.1486 C15H19+ 1 199.1481 2.35
213.163 C16H21+ 1 213.1638 -3.86
269.2257 C20H29+ 1 269.2264 -2.38
357.3259 C24H41N2+ 1 357.3264 -1.4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.0541 3895.7 18
67.0542 28088.1 131
72.0807 7738.9 36
79.0542 28317.5 132
81.0699 50094.5 234
83.0855 5761.6 26
84.0808 213214.8 999
91.0542 39000.1 182
93.0699 46675.9 218
95.0855 29270.3 137
105.0698 56300.5 263
107.0854 24234.3 113
109.1012 34887.9 163
117.0699 19869.2 93
119.0855 34522.9 161
121.1011 15351 71
123.1167 3749.9 17
129.0697 5439.8 25
131.0854 33811.7 158
133.1012 27349.5 128
135.1168 21254.9 99
136.1127 2800.9 13
142.078 2302.3 10
143.0856 8753 41
144.0931 6399.3 29
145.1012 35098.1 164
147.1168 48820.9 228
149.1329 4792.2 22
157.1015 11453.6 53
159.1168 59594.1 279
161.1325 31566.7 147
171.1173 6331.2 29
173.1324 18911.8 88
175.1479 2409.4 11
185.1326 7821.7 36
187.1481 16458 77
199.1486 5728.6 26
213.163 4049.3 18
269.2257 2318.7 10
357.3259 4543.3 21
//
