ACCESSION: MSBNK-NaToxAq-NA001207
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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-1719000000-ec040e2d97adabe82064
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0807 C4H10N+ 1 72.0808 -0.78
81.0698 C6H9+ 1 81.0699 -1.04
83.0854 C6H11+ 1 83.0855 -1.79
84.0807 C5H10N+ 1 84.0808 -0.76
91.0539 C7H7+ 1 91.0542 -3.16
93.0698 C7H9+ 1 93.0699 -0.37
95.0855 C7H11+ 1 95.0855 -0.14
105.0697 C8H9+ 1 105.0699 -2
107.0854 C8H11+ 1 107.0855 -1.53
109.1011 C8H13+ 1 109.1012 -0.73
119.0851 C9H11+ 1 119.0855 -3.45
121.1013 C9H13+ 1 121.1012 1.27
131.0852 C10H11+ 1 131.0855 -2.2
133.1012 C10H13+ 1 133.1012 0.16
135.1167 C10H15+ 1 135.1168 -0.59
145.1012 C11H13+ 1 145.1012 0.42
147.1167 C11H15+ 1 147.1168 -0.9
149.1327 C11H17+ 1 149.1325 1.8
159.1168 C12H15+ 1 159.1168 -0.34
161.1324 C12H17+ 1 161.1325 -0.28
173.1323 C13H17+ 1 173.1325 -0.82
187.148 C14H19+ 1 187.1481 -0.48
199.1483 C15H19+ 1 199.1481 0.84
213.1635 C16H21+ 1 213.1638 -1.1
269.2262 C20H29+ 1 269.2264 -0.6
312.2685 C22H34N+ 1 312.2686 -0.31
357.3262 C24H41N2+ 1 357.3264 -0.61
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
72.0807 7695.1 61
81.0698 3118.5 24
83.0854 1792.4 14
84.0807 8834.2 70
91.0539 1672.8 13
93.0698 3109.3 24
95.0855 2214.7 17
105.0697 2575 20
107.0854 2117.4 16
109.1011 6294.2 50
119.0851 1854.2 14
121.1013 3198.7 25
131.0852 1842.6 14
133.1012 5182.7 41
135.1167 13864.4 110
145.1012 4239.5 33
147.1167 17655.8 140
149.1327 1506.3 11
159.1168 21756.9 173
161.1324 16554.4 131
173.1323 6851.9 54
187.148 12968.8 103
199.1483 1495.5 11
213.1635 1398.7 11
269.2262 28454.2 226
312.2685 21518.4 171
357.3262 125457.5 999
//
