ACCESSION: MSBNK-NaToxAq-NA000952
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 20%; 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 20 % (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: splash10-0a4i-0009000000-e2019320d4cf5beb1dcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 1 119.0855 0.62
131.0854 C10H11+ 1 131.0855 -0.62
133.1011 C10H13+ 1 133.1012 -0.28
145.1012 C11H13+ 1 145.1012 -0.1
147.1168 C11H15+ 1 147.1168 -0.36
159.1168 C12H15+ 1 159.1168 0.11
161.1325 C12H17+ 1 161.1325 0.15
171.1171 C13H15+ 1 171.1168 1.43
173.1325 C13H17+ 1 173.1325 -0.09
185.1323 C14H17+ 1 185.1325 -1.07
187.1481 C14H19+ 1 187.1481 0.02
199.1481 C15H19+ 1 199.1481 -0.31
213.1636 C16H21+ 1 213.1638 -0.62
227.1796 C17H23+ 1 227.1794 0.88
269.2265 C20H29+ 1 269.2264 0.39
312.2688 C22H34N+ 1 312.2686 0.68
357.3265 C24H41N2+ 1 357.3264 0.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
119.0856 6722.6 1
131.0854 11063.6 2
133.1011 9707.1 1
145.1012 18475.8 3
147.1168 29871.9 5
159.1168 60127 11
161.1325 52023.5 10
171.1171 6259 1
173.1325 33488.9 6
185.1323 7214.4 1
187.1481 34658.5 6
199.1481 7460.8 1
213.1636 8274.4 1
227.1796 8051.6 1
269.2265 122076.5 23
312.2688 1234809 238
357.3265 5174760.5 999
//
