ACCESSION: MSBNK-NaToxAq-NA001801
RECORD_TITLE: (+)-Sparteine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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 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$SPLASH: splash10-0002-9000000000-c2693b6ec6649aa799fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.99
67.0542 C5H7+ 1 67.0542 -0.33
70.0651 C4H8N+ 1 70.0651 -0.24
79.0543 C6H7+ 1 79.0542 1.46
81.07 C6H9+ 1 81.0699 1.97
82.0654 C5H8N+ 1 82.0651 2.77
84.0807 C5H10N+ 1 84.0808 -0.54
91.0543 C7H7+ 1 91.0542 0.77
96.0808 C6H10N+ 1 96.0808 0.69
98.0964 C6H12N+ 1 98.0964 -0.4
105.0703 C8H9+ 1 105.0699 3.78
108.0805 C7H10N+ 1 108.0808 -2.61
110.0964 C7H12N+ 1 110.0964 0.15
122.0966 C8H12N+ 1 122.0964 1.84
124.112 C8H14N+ 1 124.1121 -0.61
134.0967 C9H12N+ 1 134.0964 2.37
136.1123 C9H14N+ 1 136.1121 1.43
148.112 C10H14N+ 1 148.1121 -0.75
150.1276 C10H16N+ 1 150.1277 -0.54
152.1432 C10H18N+ 1 152.1434 -1.24
233.2011 C15H25N2+ 1 233.2012 -0.57
235.2167 C15H27N2+ 1 235.2169 -0.57
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0541 18403.3 3
67.0542 39651.6 7
70.0651 212038.3 41
79.0543 27007.1 5
81.07 21709.6 4
82.0654 24241.6 4
84.0807 514366.2 100
91.0543 16744.6 3
96.0808 73522.4 14
98.0964 5089774 999
105.0703 14189.7 2
108.0805 20154.6 3
110.0964 53704 10
122.0966 29713.1 5
124.112 25102 4
134.0967 48225.5 9
136.1123 27814.3 5
148.112 22586.9 4
150.1276 153043.2 30
152.1432 67564 13
233.2011 65058.9 12
235.2167 270304.5 53
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