ACCESSION: MSBNK-NaToxAq-NA001718
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 120%; 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 120 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.491 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.1666
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: splash10-001l-9500000000-e1564e3f72782812a744
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.08
67.0542 C5H7+ 1 67.0542 -0.37
69.0697 C5H9+ 1 69.0699 -3.24
70.0651 C4H8N+ 1 70.0651 -0.44
72.0807 C4H10N+ 1 72.0808 -1.62
77.0386 C6H5+ 1 77.0386 0.37
79.0542 C6H7+ 1 79.0542 0.28
81.0699 C6H9+ 1 81.0699 0.08
84.0808 C5H10N+ 1 84.0808 -0.06
91.0542 C7H7+ 1 91.0542 -0.28
93.0699 C7H9+ 1 93.0699 -0.05
95.0856 C7H11+ 1 95.0855 0.43
103.0542 C8H7+ 1 103.0542 -0.09
105.0698 C8H9+ 1 105.0699 -0.28
107.0854 C8H11+ 1 107.0855 -0.94
109.101 C8H13+ 1 109.1012 -1.24
115.0542 C9H7+ 1 115.0542 -0.11
116.0619 C9H8+ 1 116.0621 -1.23
117.0699 C9H9+ 1 117.0699 0.16
119.0855 C9H11+ 1 119.0855 0.05
128.062 C10H8+ 1 128.0621 -0.74
129.0698 C10H9+ 1 129.0699 -0.74
130.0778 C10H10+ 1 130.0777 0.91
131.0855 C10H11+ 1 131.0855 -0.14
133.1007 C10H13+ 1 133.1012 -3.68
136.112 C9H14N+ 1 136.1121 -0.77
141.0699 C11H9+ 1 141.0699 0.49
142.0781 C11H10+ 1 142.0777 2.95
143.0855 C11H11+ 1 143.0855 -0.16
144.0928 C11H12+ 1 144.0934 -3.54
145.1015 C11H13+ 1 145.1012 2.07
155.0855 C12H11+ 1 155.0855 -0.31
157.1013 C12H13+ 1 157.1012 0.47
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.0651 1711.9 22
67.0542 15200 201
69.0697 1555.6 20
70.0651 2423.8 32
72.0807 1891.8 25
77.0386 11795.9 156
79.0542 27098.7 359
81.0699 22462.9 297
84.0808 75344.9 999
91.0542 57578.9 763
93.0699 18271.3 242
95.0856 5557.7 73
103.0542 3968.8 52
105.0698 42188.5 559
107.0854 4273.1 56
109.101 1830.7 24
115.0542 6454.1 85
116.0619 4285 56
117.0699 13548.7 179
119.0855 12695.7 168
128.062 6654.9 88
129.0698 13936.2 184
130.0778 5182.7 68
131.0855 11046.4 146
133.1007 2443.7 32
136.112 2651.5 35
141.0699 3352.8 44
142.0781 3177.3 42
143.0855 6518 86
144.0928 2561.5 33
145.1015 4586.4 60
155.0855 2462.1 32
157.1013 1654.8 21
//
