ACCESSION: MSBNK-NaToxAq-NA001211
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 65%; 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 65 % (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: splash10-053r-4900000000-a3f6ca057943e965fe35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.33
67.0541 C5H7+ 1 67.0542 -1.21
72.0808 C4H10N+ 1 72.0808 -0.35
79.0542 C6H7+ 1 79.0542 0.11
81.0699 C6H9+ 1 81.0699 -0.29
83.0855 C6H11+ 1 83.0855 -0.23
84.0808 C5H10N+ 1 84.0808 -0.12
91.0542 C7H7+ 1 91.0542 -0.56
93.0699 C7H9+ 1 93.0699 -0.2
95.0855 C7H11+ 1 95.0855 -0.14
105.0699 C8H9+ 1 105.0699 0.03
107.0855 C8H11+ 1 107.0855 -0.67
109.1012 C8H13+ 1 109.1012 -0.24
117.0698 C9H9+ 1 117.0699 -0.5
119.0855 C9H11+ 1 119.0855 -0.37
121.1012 C9H13+ 1 121.1012 -0.05
123.1169 C9H15+ 1 123.1168 0.39
131.0854 C10H11+ 1 131.0855 -1.04
133.1011 C10H13+ 1 133.1012 -0.41
135.1167 C10H15+ 1 135.1168 -0.81
143.0854 C11H11+ 1 143.0855 -0.87
145.1012 C11H13+ 1 145.1012 0.21
147.1168 C11H15+ 1 147.1168 -0.17
149.1325 C11H17+ 1 149.1325 0.27
157.1012 C12H13+ 1 157.1012 -0.09
159.1168 C12H15+ 1 159.1168 0.04
161.1325 C12H17+ 1 161.1325 0.1
171.117 C13H15+ 1 171.1168 1.29
173.1325 C13H17+ 1 173.1325 0.32
175.148 C13H19+ 1 175.1481 -0.61
185.1327 C14H17+ 1 185.1325 1.24
187.1482 C14H19+ 1 187.1481 0.5
199.1482 C15H19+ 1 199.1481 0.22
201.1635 C15H21+ 1 201.1638 -1.37
213.1637 C16H21+ 1 213.1638 -0.45
227.1801 C17H23+ 1 227.1794 2.97
269.2261 C20H29+ 1 269.2264 -1.05
312.2688 C22H34N+ 1 312.2686 0.67
357.3265 C24H41N2+ 1 357.3264 0.33
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
55.054 2110.8 22
67.0541 10136.3 110
72.0808 5010 54
79.0542 8331.6 90
81.0699 21618.9 235
83.0855 5380.1 58
84.0808 91841.5 999
91.0542 9042.3 98
93.0699 17914.7 194
95.0855 12458 135
105.0699 18262.9 198
107.0855 11426.7 124
109.1012 24692.4 268
117.0698 5589.7 60
119.0855 11705.3 127
121.1012 12147.6 132
123.1169 5094.4 55
131.0854 11718.5 127
133.1011 17563.6 191
135.1167 20118.3 218
143.0854 2677.8 29
145.1012 16878.3 183
147.1168 46360.9 504
149.1325 5559.8 60
157.1012 4545 49
159.1168 54366.2 591
161.1325 36985.2 402
171.117 2772.6 30
173.1325 18340.3 199
175.148 3831.5 41
185.1327 3786 41
187.1482 22436.3 244
199.1482 3689.6 40
201.1635 2111.8 22
213.1637 3591.5 39
227.1801 2913.8 31
269.2261 9629.1 104
312.2688 4031.5 43
357.3265 29981.5 326
//
