ACCESSION: MSBNK-NaToxAq-NA001841
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 115%; 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 115 % (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: splash10-001l-9600000000-eedacdf630f985831a05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.31
65.0385 C5H5+ 1 65.0386 -1.84
67.0542 C5H7+ 1 67.0542 -0.56
69.0699 C5H9+ 1 69.0699 0.29
70.065 C4H8N+ 1 70.0651 -1.11
72.0807 C4H10N+ 1 72.0808 -1.57
77.0386 C6H5+ 1 77.0386 -0.16
79.0542 C6H7+ 1 79.0542 -0.18
81.0698 C6H9+ 1 81.0699 -0.39
84.0807 C5H10N+ 1 84.0808 -0.36
91.0542 C7H7+ 1 91.0542 -0.74
93.0698 C7H9+ 1 93.0699 -0.45
95.0855 C7H11+ 1 95.0855 0.18
103.0542 C8H7+ 1 103.0542 -0.46
105.0448 C6H5N2+ 1 105.0447 0.28
105.0698 C8H9+ 1 105.0699 -0.58
107.0855 C8H11+ 1 107.0855 -0.25
109.1012 C8H13+ 1 109.1012 0.19
115.0543 C9H7+ 1 115.0542 0.45
116.062 C9H8+ 1 116.0621 -0.41
117.0698 C9H9+ 1 117.0699 -0.42
118.0776 C9H10+ 1 118.0777 -1.13
119.0855 C9H11+ 1 119.0855 -0.62
121.1009 C9H13+ 1 121.1012 -1.88
128.062 C10H8+ 1 128.0621 -0.69
129.0698 C10H9+ 1 129.0699 -0.58
130.0776 C10H10+ 1 130.0777 -0.47
131.0854 C10H11+ 1 131.0855 -0.72
133.1012 C10H13+ 1 133.1012 -0.15
136.1124 C9H14N+ 1 136.1121 2.1
141.0697 C11H9+ 1 141.0699 -1.53
142.0777 C11H10+ 1 142.0777 -0.24
143.0854 C11H11+ 1 143.0855 -0.78
144.0931 C11H12+ 1 144.0934 -1.84
145.101 C11H13+ 1 145.1012 -1.52
147.1167 C11H15+ 1 147.1168 -0.57
155.0853 C12H11+ 1 155.0855 -1.75
157.1012 C12H13+ 1 157.1012 -0.17
159.1167 C12H15+ 1 159.1168 -0.53
161.1331 C12H17+ 1 161.1325 3.74
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
58.065 1683.7 15
65.0385 1841.2 17
67.0542 22566.5 208
69.0699 1787.6 16
70.065 3179.6 29
72.0807 2343.9 21
77.0386 12423.1 114
79.0542 40095.7 370
81.0698 30035.2 277
84.0807 108132.9 999
91.0542 64008.2 591
93.0698 28087 259
95.0855 10289.3 95
103.0542 4080.9 37
105.0448 3792.9 35
105.0698 58003.6 535
107.0855 6217.5 57
109.1012 3787.3 34
115.0543 7018.8 64
116.062 4035.7 37
117.0698 21948.3 202
118.0776 1782.5 16
119.0855 18946.3 175
121.1009 1501.2 13
128.062 7800.8 72
129.0698 17684.4 163
130.0776 7435 68
131.0854 18417.2 170
133.1012 4867.4 44
136.1124 2081.3 19
141.0697 3843.2 35
142.0777 5388.8 49
143.0854 8280.6 76
144.0931 4558.8 42
145.101 6550.2 60
147.1167 2837.3 26
155.0853 3100.6 28
157.1012 4106.3 37
159.1167 3544.4 32
161.1331 1276 11
//
