ACCESSION: MSBNK-NaToxAq-NA001803
RECORD_TITLE: (+)-Sparteine; 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 3
CH$NAME: (+)-Sparteine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H26N2
CH$EXACT_MASS: 234.2096
CH$SMILES: C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4
CH$IUPAC: InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1
CH$LINK: INCHIKEY
SLRCCWJSBJZJBV-TUVASFSCSA-N
CH$LINK: PUBCHEM
CID:7014
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 0.540 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2166
MS$FOCUSED_ION: PRECURSOR_M/Z 235.2169
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$SPLASH: splash10-0002-9000000000-4dd4c0e1cefe478b1be6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.13
67.0542 C5H7+ 1 67.0542 -0.67
70.0651 C4H8N+ 1 70.0651 -0.68
79.0542 C6H7+ 1 79.0542 -0.66
81.0698 C6H9+ 1 81.0699 -1.52
82.0651 C5H8N+ 1 82.0651 -0.67
84.0807 C5H10N+ 1 84.0808 -0.54
91.0541 C7H7+ 1 91.0542 -1.75
93.0698 C7H9+ 1 93.0699 -0.86
94.0652 C6H8N+ 1 94.0651 1.12
95.0854 C7H11+ 1 95.0855 -1.02
96.0808 C6H10N+ 1 96.0808 -0.26
98.0964 C6H12N+ 1 98.0964 -0.55
105.0703 C8H9+ 1 105.0699 3.78
108.0808 C7H10N+ 1 108.0808 0.42
110.0963 C7H12N+ 1 110.0964 -0.75
122.0964 C8H12N+ 1 122.0964 -0.41
124.1122 C8H14N+ 1 124.1121 0.8
134.0964 C9H12N+ 1 134.0964 0.1
135.1039 C9H13N+ 1 135.1043 -2.51
136.1122 C9H14N+ 1 136.1121 0.87
148.1118 C10H14N+ 1 148.1121 -1.58
150.1277 C10H16N+ 1 150.1277 -0.44
152.1433 C10H18N+ 1 152.1434 -0.44
233.2008 C15H25N2+ 1 233.2012 -1.94
235.2166 C15H27N2+ 1 235.2169 -1.28
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0541 11048.4 2
67.0542 34047.9 9
70.0651 275845.3 73
79.0542 25640.4 6
81.0698 23403.3 6
82.0651 35070.5 9
84.0807 437364.1 117
91.0541 20373.7 5
93.0698 15258.5 4
94.0652 18475.6 4
95.0854 8767.5 2
96.0808 81965.9 21
98.0964 3728027.8 999
105.0703 11161.6 2
108.0808 22738.9 6
110.0963 41910.7 11
122.0964 37729.8 10
124.1122 13704.8 3
134.0964 51436.8 13
135.1039 8360 2
136.1122 19402.7 5
148.1118 31351.6 8
150.1277 87314.7 23
152.1433 35105.9 9
233.2008 20946.7 5
235.2166 90646.4 24
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