ACCESSION: MSBNK-NaToxAq-NA002073
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 105%; 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 105 % (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: splash10-001i-9600000000-bebf46aac0a595335e08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.78
67.0542 C5H7+ 1 67.0542 -1.13
69.0698 C5H9+ 1 69.0699 -0.81
70.065 C4H8N+ 1 70.0651 -1.11
72.0806 C4H10N+ 1 72.0808 -1.89
77.0385 C6H5+ 1 77.0386 -0.36
79.0542 C6H7+ 1 79.0542 -0.66
81.0698 C6H9+ 1 81.0699 -0.86
84.0807 C5H10N+ 1 84.0808 -0.81
91.0541 C7H7+ 1 91.0542 -1.08
93.0698 C7H9+ 1 93.0699 -0.86
95.0854 C7H11+ 1 95.0855 -1.58
103.0544 C8H7+ 1 103.0542 2.13
105.0698 C8H9+ 1 105.0699 -1.01
107.0855 C8H11+ 1 107.0855 -0.47
109.1012 C8H13+ 1 109.1012 0.61
115.0542 C9H7+ 1 115.0542 -0.34
116.0622 C9H8+ 1 116.0621 1.43
117.0698 C9H9+ 1 117.0699 -0.55
118.0777 C9H10+ 1 118.0777 0.35
119.0855 C9H11+ 1 119.0855 -0.43
121.1011 C9H13+ 1 121.1012 -0.75
128.062 C10H8+ 1 128.0621 -0.57
129.0697 C10H9+ 1 129.0699 -1.17
130.0775 C10H10+ 1 130.0777 -1.65
131.0854 C10H11+ 1 131.0855 -1.18
133.1011 C10H13+ 1 133.1012 -0.95
135.1162 C10H15+ 1 135.1168 -4.79
142.0774 C11H10+ 1 142.0777 -2.39
143.0855 C11H11+ 1 143.0855 -0.46
144.093 C11H12+ 1 144.0934 -2.27
145.101 C11H13+ 1 145.1012 -1.1
147.1167 C11H15+ 1 147.1168 -1.19
155.0851 C12H11+ 1 155.0855 -2.64
157.101 C12H13+ 1 157.1012 -0.85
159.1167 C12H15+ 1 159.1168 -0.82
169.1014 C13H13+ 1 169.1012 1.06
171.1163 C13H15+ 1 171.1168 -3.04
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
58.065 2210.4 14
67.0542 26851.5 175
69.0698 2393.6 15
70.065 2907.6 19
72.0806 5612.4 36
77.0385 11114.3 72
79.0542 37622.4 246
81.0698 43963.9 287
84.0807 152782 999
91.0541 69687.2 455
93.0698 37581.8 245
95.0854 15710.2 102
103.0544 2265.8 14
105.0698 75090.6 490
107.0855 14659.9 95
109.1012 7759.1 50
115.0542 4715.7 30
116.0622 3430.1 22
117.0698 25767.2 168
118.0777 1962.3 12
119.0855 28250.3 184
121.1011 2595.8 16
128.062 4345.5 28
129.0697 17912.9 117
130.0775 7500.9 49
131.0854 23121.7 151
133.1011 9657.2 63
135.1162 2106.8 13
142.0774 6010.7 39
143.0855 9548.5 62
144.093 7668.8 50
145.101 16686.8 109
147.1167 6997 45
155.0851 2651.2 17
157.101 7105.2 46
159.1167 9998.5 65
169.1014 2810.6 18
171.1163 3043.2 19
//
