ACCESSION: MSBNK-NaToxAq-NA001168
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-000j-8290000000-b31302e3dc86f02d2dae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.28
84.0809 C5H10N+ 1 84.0808 0.97
96.0809 C6H10N+ 1 96.0808 0.84
98.0964 C6H12N+ 1 98.0964 0.08
107.0855 C8H11+ 1 107.0855 0.04
108.081 C7H10N+ 1 108.0808 1.62
110.0965 C7H12N+ 1 110.0964 0.49
119.0861 C9H11+ 1 119.0855 4.5
122.0967 C8H12N+ 1 122.0964 2.54
124.1121 C8H14N+ 1 124.1121 0.29
134.0965 C9H12N+ 1 134.0964 0.32
136.1122 C9H14N+ 1 136.1121 0.57
138.1277 C9H16N+ 1 138.1277 0.13
145.1012 C11H13+ 1 145.1012 0.11
148.1118 C10H14N+ 1 148.1121 -1.89
150.1278 C10H16N+ 1 150.1277 0.38
152.1435 C10H18N+ 1 152.1434 0.86
154.159 C10H20N+ 1 154.159 0.14
162.1276 C11H16N+ 1 162.1277 -0.61
164.1435 C11H18N+ 1 164.1434 0.91
176.1429 C12H18N+ 1 176.1434 -2.57
190.1591 C13H20N+ 1 190.159 0.42
192.1748 C13H22N+ 1 192.1747 0.65
202.1594 C14H20N+ 1 202.159 2.04
204.1748 C14H22N+ 1 204.1747 0.67
233.2014 C15H25N2+ 1 233.2012 0.92
235.2169 C15H27N2+ 1 235.2169 0.19
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
70.0651 52915 9
84.0809 54229.6 9
96.0809 83822.8 14
98.0964 5374141 949
107.0855 8612.9 1
108.081 13792.7 2
110.0965 25355.1 4
119.0861 6432.7 1
122.0967 7851.4 1
124.1121 58069.5 10
134.0965 859356.3 151
136.1122 31823 5
138.1277 70515.3 12
145.1012 7885.5 1
148.1118 14918 2
150.1278 157151.7 27
152.1435 177436.6 31
154.159 6772.1 1
162.1276 14000.7 2
164.1435 71373.9 12
176.1429 9532.4 1
190.1591 143715.2 25
192.1748 19173.5 3
202.1594 21755.6 3
204.1748 34421.3 6
233.2014 12087.7 2
235.2169 5656531.5 999
//
