ACCESSION: MSBNK-NaToxAq-NA001338
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.272 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.1668
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-9800000000-5533666995386a8e6b65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -3.13
58.065 C3H8N+ 1 58.0651 -2.86
67.0542 C5H7+ 1 67.0542 -0.83
69.0698 C5H9+ 1 69.0699 -1.34
70.0651 C4H8N+ 1 70.0651 -0.09
72.0808 C4H10N+ 1 72.0808 0.33
79.0542 C6H7+ 1 79.0542 0
81.0699 C6H9+ 1 81.0699 0.11
83.0854 C6H11+ 1 83.0855 -1.81
84.0808 C5H10N+ 1 84.0808 -0.07
91.0542 C7H7+ 1 91.0542 -0.14
93.0699 C7H9+ 1 93.0699 0.16
95.0855 C7H11+ 1 95.0855 -0.12
105.0698 C8H9+ 1 105.0699 -0.26
107.0855 C8H11+ 1 107.0855 -0.16
109.1012 C8H13+ 1 109.1012 -0.07
115.054 C9H7+ 1 115.0542 -2.14
117.0699 C9H9+ 1 117.0699 0.06
119.0855 C9H11+ 1 119.0855 0.13
121.1012 C9H13+ 1 121.1012 -0.04
123.1167 C9H15+ 1 123.1168 -0.77
129.0699 C10H9+ 1 129.0699 0.41
130.0776 C10H10+ 1 130.0777 -0.66
131.0855 C10H11+ 1 131.0855 -0.32
133.1012 C10H13+ 1 133.1012 0.37
135.1168 C10H15+ 1 135.1168 -0.29
136.1126 C9H14N+ 1 136.1121 3.89
142.0778 C11H10+ 1 142.0777 1
143.0856 C11H11+ 1 143.0855 0.26
144.0932 C11H12+ 1 144.0934 -0.99
145.1011 C11H13+ 1 145.1012 -0.21
147.1168 C11H15+ 1 147.1168 -0.04
149.1328 C11H17+ 1 149.1325 2.15
157.1013 C12H13+ 1 157.1012 0.76
159.1169 C12H15+ 1 159.1168 0.21
161.1326 C12H17+ 1 161.1325 0.73
171.117 C13H15+ 1 171.1168 0.98
173.1326 C13H17+ 1 173.1325 0.88
185.1324 C14H17+ 1 185.1325 -0.39
187.1482 C14H19+ 1 187.1481 0.33
199.1476 C15H19+ 1 199.1481 -2.63
225.1631 C17H21+ 1 225.1638 -3.11
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
55.0541 2834.8 12
58.065 4060.8 17
67.0542 30722.2 135
69.0698 3746.7 16
70.0651 4083 18
72.0808 5864.8 25
79.0542 38246.8 168
81.0699 52885.8 233
83.0854 2373.1 10
84.0808 226544.9 999
91.0542 59156.3 260
93.0699 52585.9 231
95.0855 28559.4 125
105.0698 73664.5 324
107.0855 26260.5 115
109.1012 27490.4 121
115.054 3056.3 13
117.0699 25829.5 113
119.0855 32501 143
121.1012 8613 37
123.1167 2966.9 13
129.0699 10277.7 45
130.0776 6597.4 29
131.0855 37349 164
133.1012 23629.4 104
135.1168 6746 29
136.1126 2293.4 10
142.0778 5184.8 22
143.0856 12190.4 53
144.0932 9894.8 43
145.1011 31733 139
147.1168 30902.2 136
149.1328 2279.7 10
157.1013 10132.6 44
159.1169 29136.3 128
161.1326 13470.3 59
171.117 4497.7 19
173.1326 10726.4 47
185.1324 5399 23
187.1482 5828.3 25
199.1476 2538.7 11
225.1631 2098.7 9
//
