ACCESSION: MSBNK-NaToxAq-NA001799
RECORD_TITLE: (+)-Sparteine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 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$SPLASH: splash10-0002-9010000000-01f6f1c493557c607cb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.37
67.0542 C5H7+ 1 67.0542 -0.56
70.0651 C4H8N+ 1 70.0651 -0.68
79.0542 C6H7+ 1 79.0542 -0.08
81.0698 C6H9+ 1 81.0699 -1.52
82.0651 C5H8N+ 1 82.0651 -0.58
84.0807 C5H10N+ 1 84.0808 -0.45
91.0542 C7H7+ 1 91.0542 -0.83
93.0698 C7H9+ 1 93.0699 -0.86
94.0647 C6H8N+ 1 94.0651 -4.96
95.0857 C7H11+ 1 95.0855 1.63
96.0808 C6H10N+ 1 96.0808 -0.03
98.0964 C6H12N+ 1 98.0964 -0.63
108.0805 C7H10N+ 1 108.0808 -2.89
110.0964 C7H12N+ 1 110.0964 -0.61
122.0962 C8H12N+ 1 122.0964 -1.6
124.1119 C8H14N+ 1 124.1121 -1.41
134.0963 C9H12N+ 1 134.0964 -0.59
135.1041 C9H13N+ 1 135.1043 -1.04
136.1117 C9H14N+ 1 136.1121 -2.83
138.1275 C9H16N+ 1 138.1277 -1.49
148.1124 C10H14N+ 1 148.1121 2.03
150.1276 C10H16N+ 1 150.1277 -0.74
152.1433 C10H18N+ 1 152.1434 -0.34
164.1432 C11H18N+ 1 164.1434 -0.95
190.1586 C13H20N+ 1 190.159 -2.19
233.2011 C15H25N2+ 1 233.2012 -0.5
235.2167 C15H27N2+ 1 235.2169 -0.83
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0542 9784.2 2
67.0542 16213.9 3
70.0651 119593.8 28
79.0542 17751.8 4
81.0698 16943.2 4
82.0651 10784.4 2
84.0807 348598.2 83
91.0542 12298.9 2
93.0698 13449 3
94.0647 7001.5 1
95.0857 12201.4 2
96.0808 64086.8 15
98.0964 4191610.8 999
108.0805 11797.4 2
110.0964 45090.5 10
122.0962 22161.3 5
124.1119 26336.9 6
134.0963 51570.6 12
135.1041 6898.6 1
136.1117 15928 3
138.1275 9370.8 2
148.1124 16038.1 3
150.1276 109480 26
152.1433 80237.7 19
164.1432 12438.9 2
190.1586 10197.2 2
233.2011 127610.7 30
235.2167 497187.7 118
//
