ACCESSION: MSBNK-NaToxAq-NA001762
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 110%; 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 110 % (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-9600000000-be5a64f6b0153ecaa507
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.12
67.0542 C5H7+ 1 67.0542 -0.48
69.0699 C5H9+ 1 69.0699 -0.26
70.0651 C4H8N+ 1 70.0651 -0.55
72.0807 C4H10N+ 1 72.0808 -0.77
77.0386 C6H5+ 1 77.0386 0.08
79.0542 C6H7+ 1 79.0542 0.19
81.0699 C6H9+ 1 81.0699 0.27
84.0808 C5H10N+ 1 84.0808 -0.15
91.0542 C7H7+ 1 91.0542 -0.03
93.0699 C7H9+ 1 93.0699 -0.05
95.0856 C7H11+ 1 95.0855 0.35
98.0966 C6H12N+ 1 98.0964 2.1
103.0541 C8H7+ 1 103.0542 -1.06
105.0699 C8H9+ 1 105.0699 -0.21
107.0855 C8H11+ 1 107.0855 0.13
109.1012 C8H13+ 1 109.1012 0.02
115.0543 C9H7+ 1 115.0542 0.81
116.0621 C9H8+ 1 116.0621 0.74
117.0699 C9H9+ 1 117.0699 0.35
119.0855 C9H11+ 1 119.0855 0.17
128.062 C10H8+ 1 128.0621 -0.5
129.0699 C10H9+ 1 129.0699 0.33
130.0776 C10H10+ 1 130.0777 -0.49
131.0856 C10H11+ 1 131.0855 0.44
133.1013 C10H13+ 1 133.1012 0.67
136.1122 C9H14N+ 1 136.1121 0.69
141.0704 C11H9+ 1 141.0699 3.41
142.078 C11H10+ 1 142.0777 2.09
143.0856 C11H11+ 1 143.0855 0.27
144.0935 C11H12+ 1 144.0934 1.01
145.1012 C11H13+ 1 145.1012 0.07
147.1165 C11H15+ 1 147.1168 -1.96
155.0855 C12H11+ 1 155.0855 -0.11
157.1009 C12H13+ 1 157.1012 -1.76
159.1167 C12H15+ 1 159.1168 -0.59
171.1167 C13H15+ 1 171.1168 -0.91
185.1326 C14H17+ 1 185.1325 0.49
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
58.0651 2256.5 21
67.0542 17430.9 164
69.0699 1839.5 17
70.0651 4001.1 37
72.0807 3066.8 28
77.0386 8334.8 78
79.0542 29201.2 275
81.0699 28327.2 267
84.0808 105737.1 999
91.0542 57078.8 539
93.0699 26094.2 246
95.0856 11144 105
98.0966 1268 11
103.0541 2534.1 23
105.0699 53592.4 506
107.0855 8309.9 78
109.1012 5432.6 51
115.0543 5401.7 51
116.0621 2193.3 20
117.0699 20182 190
119.0855 21274 200
128.062 4887.1 46
129.0699 13852.5 130
130.0776 6121.8 57
131.0856 17260.5 163
133.1013 5516.4 52
136.1122 1575.4 14
141.0704 1775.2 16
142.078 3394.7 32
143.0856 7833.3 74
144.0935 4511.7 42
145.1012 8228.9 77
147.1165 4180.1 39
155.0855 1753.5 16
157.1009 4149.9 39
159.1167 4933.8 46
171.1167 2708.4 25
185.1326 1922.3 18
//
