ACCESSION: MSBNK-NaToxAq-NA001679
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-0002-9010000000-47e82d4d0c92482cb56a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
70.0651 C4H8N+ 1 70.0651 0.22
79.0542 C6H7+ 1 79.0542 -0.1
81.07 C6H9+ 1 81.0699 1.12
82.0653 C5H8N+ 1 82.0651 2.66
84.0808 C5H10N+ 1 84.0808 0.3
91.0538 C7H7+ 1 91.0542 -4.56
93.0699 C7H9+ 1 93.0699 0.44
96.0808 C6H10N+ 1 96.0808 0.63
98.0964 C6H12N+ 1 98.0964 0.16
108.0809 C7H10N+ 1 108.0808 1.44
109.0887 C7H11N+ 1 109.0886 1.02
110.0964 C7H12N+ 1 110.0964 0.12
122.0965 C8H12N+ 1 122.0964 0.59
124.1121 C8H14N+ 1 124.1121 0.58
134.0965 C9H12N+ 1 134.0964 0.47
136.1123 C9H14N+ 1 136.1121 1.36
138.1279 C9H16N+ 1 138.1277 1.56
148.1121 C10H14N+ 1 148.1121 0.45
150.1278 C10H16N+ 1 150.1277 0.45
152.1435 C10H18N+ 1 152.1434 0.84
164.1434 C11H18N+ 1 164.1434 0.15
190.1586 C13H20N+ 1 190.159 -2.03
233.2013 C15H25N2+ 1 233.2012 0.27
235.2169 C15H27N2+ 1 235.2169 0.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0542 17186.5 3
70.0651 100668.6 20
79.0542 14341.7 2
81.07 19436.9 3
82.0653 13089.8 2
84.0808 363020.6 74
91.0538 7079.4 1
93.0699 14849.8 3
96.0808 73796.8 15
98.0964 4893410 999
108.0809 12778.5 2
109.0887 7755.8 1
110.0964 52120.3 10
122.0965 21432 4
124.1121 31140.3 6
134.0965 66820.1 13
136.1123 14291.6 2
138.1279 14110.7 2
148.1121 16000.2 3
150.1278 123019.4 25
152.1435 110374.1 22
164.1434 14941.5 3
190.1586 8289.1 1
233.2013 221957.6 45
235.2169 830922.8 169
//
