ACCESSION: MSBNK-NaToxAq-NA001170
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 50%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 235.2167
MS$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$SPLASH: splash10-0002-9210000000-5f413c5a000ec801f41f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.72
84.0808 C5H10N+ 1 84.0808 0.6
96.0808 C6H10N+ 1 96.0808 0.68
98.0964 C6H12N+ 1 98.0964 -0.07
107.0858 C8H11+ 1 107.0855 2.39
108.0808 C7H10N+ 1 108.0808 0.56
110.0965 C7H12N+ 1 110.0964 0.49
119.0857 C9H11+ 1 119.0855 1.42
122.0966 C8H12N+ 1 122.0964 1.6
124.1121 C8H14N+ 1 124.1121 -0.02
134.0964 C9H12N+ 1 134.0964 0.09
136.1121 C9H14N+ 1 136.1121 0.01
138.1277 C9H16N+ 1 138.1277 0.13
145.1013 C11H13+ 1 145.1012 0.53
148.1123 C10H14N+ 1 148.1121 1.72
150.1278 C10H16N+ 1 150.1277 0.18
152.1434 C10H18N+ 1 152.1434 0.16
154.1593 C10H20N+ 1 154.159 1.92
162.1279 C11H16N+ 1 162.1277 1.18
164.1435 C11H18N+ 1 164.1434 0.73
176.1433 C12H18N+ 1 176.1434 -0.49
190.1591 C13H20N+ 1 190.159 0.18
192.1745 C13H22N+ 1 192.1747 -0.94
202.1591 C14H20N+ 1 202.159 0.54
204.1746 C14H22N+ 1 204.1747 -0.46
235.2169 C15H27N2+ 1 235.2169 0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
70.0651 55808.4 11
84.0808 47221.4 9
96.0808 76535.4 15
98.0964 4954570.5 999
107.0858 7633.8 1
108.0808 15940.2 3
110.0965 31077.1 6
119.0857 6201 1
122.0966 9719.9 1
124.1121 54331 10
134.0964 875950.8 176
136.1121 30757.6 6
138.1277 68352.1 13
145.1013 11907.6 2
148.1123 12188.7 2
150.1278 135773 27
152.1434 195440.1 39
154.1593 5089.3 1
162.1279 12370.1 2
164.1435 63480.2 12
176.1433 7679.4 1
190.1591 141229.3 28
192.1745 19542.8 3
202.1591 29794 6
204.1746 32181.9 6
235.2169 754841.8 152
//
