ACCESSION: MSBNK-NaToxAq-NA000954
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.566 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.1664
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: splash10-0bt9-0209000000-259d1eb2451198a5de8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0699 C8H9+ 1 105.0699 -0.12
117.0698 C9H9+ 1 117.0699 -0.28
119.0855 C9H11+ 1 119.0855 -0.41
121.1012 C9H13+ 1 121.1012 -0.16
129.07 C10H9+ 1 129.0699 0.68
131.0855 C10H11+ 1 131.0855 -0.5
133.1012 C10H13+ 1 133.1012 0.07
135.1167 C10H15+ 1 135.1168 -0.74
145.1011 C11H13+ 1 145.1012 -0.41
147.1168 C11H15+ 1 147.1168 -0.26
149.1323 C11H17+ 1 149.1325 -1.24
157.1012 C12H13+ 1 157.1012 -0.12
159.1168 C12H15+ 1 159.1168 -0.37
161.1324 C12H17+ 1 161.1325 -0.51
171.1168 C13H15+ 1 171.1168 -0.09
173.1324 C13H17+ 1 173.1325 -0.26
175.148 C13H19+ 1 175.1481 -0.96
185.1324 C14H17+ 1 185.1325 -0.49
187.148 C14H19+ 1 187.1481 -0.46
199.148 C15H19+ 1 199.1481 -0.54
201.1637 C15H21+ 1 201.1638 -0.51
213.1638 C16H21+ 1 213.1638 0.03
227.1795 C17H23+ 1 227.1794 0.48
269.2264 C20H29+ 1 269.2264 0.05
281.2257 C21H29+ 1 281.2264 -2.26
312.2686 C22H34N+ 1 312.2686 0.19
357.3265 C24H41N2+ 1 357.3264 0.24
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
105.0699 19696.1 7
117.0698 19052.8 6
119.0855 32915.2 11
121.1012 11131.1 3
129.07 13726.5 4
131.0855 43249.5 15
133.1012 29093.4 10
135.1167 15560.6 5
145.1011 55838.5 20
147.1168 99398.2 35
149.1323 10904.3 3
157.1012 21665.7 7
159.1168 207726.4 74
161.1324 170867.6 61
171.1168 24982.5 8
173.1324 96080 34
175.148 17597.4 6
185.1324 27621.4 9
187.148 119090.9 42
199.148 41118.6 14
201.1637 19830.4 7
213.1638 30911.4 11
227.1795 29759.2 10
269.2264 313851.2 112
281.2257 7153.6 2
312.2686 1890320.9 677
357.3265 2788880.5 999
//
