ACCESSION: MSBNK-NaToxAq-NA001683
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 0.549 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2165
MS$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$SPLASH: splash10-0002-9000000000-3595b0c37a1db8c32f08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.26
68.0494 C4H6N+ 1 68.0495 -1.11
69.0699 C5H9+ 1 69.0699 0.3
70.0651 C4H8N+ 1 70.0651 -0.22
79.0542 C6H7+ 1 79.0542 0.28
81.0699 C6H9+ 1 81.0699 -0.2
82.0652 C5H8N+ 1 82.0651 0.61
84.0808 C5H10N+ 1 84.0808 0.12
91.0543 C7H7+ 1 91.0542 0.39
93.0699 C7H9+ 1 93.0699 0.6
95.0855 C7H11+ 1 95.0855 -0.37
96.0808 C6H10N+ 1 96.0808 0.47
98.0964 C6H12N+ 1 98.0964 0
108.0808 C7H10N+ 1 108.0808 0.24
109.0883 C7H11N+ 1 109.0886 -2.4
110.0964 C7H12N+ 1 110.0964 0.05
122.0964 C8H12N+ 1 122.0964 -0.03
124.1118 C8H14N+ 1 124.1121 -2.06
134.0964 C9H12N+ 1 134.0964 0.01
136.1121 C9H14N+ 1 136.1121 0.02
138.1278 C9H16N+ 1 138.1277 0.45
148.1122 C10H14N+ 1 148.1121 0.55
150.1278 C10H16N+ 1 150.1277 0.35
152.1434 C10H18N+ 1 152.1434 -0.17
164.1437 C11H18N+ 1 164.1434 1.82
233.2009 C15H25N2+ 1 233.2012 -1.24
235.2168 C15H27N2+ 1 235.2169 -0.38
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
67.0542 26440.4 8
68.0494 5723.1 1
69.0699 11640.5 3
70.0651 181372.6 59
79.0542 21197.4 6
81.0699 22329.2 7
82.0652 26395 8
84.0808 397415.9 130
91.0543 14184.9 4
93.0699 15464.5 5
95.0855 9700 3
96.0808 65634.9 21
98.0964 3041996.8 999
108.0808 16237 5
109.0883 6466 2
110.0964 48423.5 15
122.0964 32610 10
124.1118 18656.4 6
134.0964 42718 14
136.1121 12009 3
138.1278 10273.9 3
148.1122 17604 5
150.1278 76339.9 25
152.1434 43888.4 14
164.1437 7458.5 2
233.2009 19247.5 6
235.2168 112839 37
//
