ACCESSION: MSBNK-NaToxAq-NA001843
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 125%; 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 125 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.398 min
AC$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: splash10-003u-9500000000-3b36af337418972536f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.27
65.0386 C5H5+ 1 65.0386 0.27
67.0542 C5H7+ 1 67.0542 -0.67
70.0652 C4H8N+ 1 70.0651 1.61
72.0808 C4H10N+ 1 72.0808 0.65
77.0386 C6H5+ 1 77.0386 0.14
79.0542 C6H7+ 1 79.0542 -0.27
81.0699 C6H9+ 1 81.0699 -0.01
84.0808 C5H10N+ 1 84.0808 -0.17
91.0542 C7H7+ 1 91.0542 -0.32
93.0698 C7H9+ 1 93.0699 -0.37
95.0856 C7H11+ 1 95.0855 0.91
103.0542 C8H7+ 1 103.0542 -0.61
105.0445 C6H5N2+ 1 105.0447 -1.97
105.0698 C8H9+ 1 105.0699 -0.28
107.0854 C8H11+ 1 107.0855 -1.39
115.0542 C9H7+ 1 115.0542 -0.01
116.0618 C9H8+ 1 116.0621 -2.45
117.0699 C9H9+ 1 117.0699 -0.09
118.0782 C9H10+ 1 118.0777 4.36
119.0856 C9H11+ 1 119.0855 0.21
128.0621 C10H8+ 1 128.0621 0.62
129.0698 C10H9+ 1 129.0699 -0.58
130.0776 C10H10+ 1 130.0777 -0.83
131.0856 C10H11+ 1 131.0855 0.22
136.112 C9H14N+ 1 136.1121 -0.25
141.0697 C11H9+ 1 141.0699 -1.42
142.0777 C11H10+ 1 142.0777 -0.35
143.0854 C11H11+ 1 143.0855 -0.78
144.0927 C11H12+ 1 144.0934 -4.6
145.1012 C11H13+ 1 145.1012 0.48
155.0856 C12H11+ 1 155.0855 0.61
157.1019 C12H13+ 1 157.1012 4.69
169.1006 C13H13+ 1 169.1012 -3.63
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
58.0651 2091.6 24
65.0386 1770.5 21
67.0542 20891.4 248
70.0652 2988.3 35
72.0808 2120.7 25
77.0386 17804.1 211
79.0542 34381.1 409
81.0699 24831.8 295
84.0808 83972.3 999
91.0542 72856.6 866
93.0698 20345.6 242
95.0856 5021.8 59
103.0542 3526.7 41
105.0445 4774.4 56
105.0698 50470 600
107.0854 4155.3 49
115.0542 10435.7 124
116.0618 5197.5 61
117.0699 17135.3 203
118.0782 2209 26
119.0856 13482.8 160
128.0621 9103.7 108
129.0698 19867.5 236
130.0776 6445.6 76
131.0856 11587.2 137
136.112 2186.5 26
141.0697 5136 61
142.0777 5999.9 71
143.0854 5377 63
144.0927 2116 25
145.1012 3900.4 46
155.0856 2210.4 26
157.1019 2154.6 25
169.1006 1404.6 16
//
