ACCESSION: MSBNK-NaToxAq-NA001420
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 0.556 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$SPLASH: splash10-0002-9210000000-f48b4d242daaf31571a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.3
79.0543 C6H7+ 1 79.0542 0.39
84.0808 C5H10N+ 1 84.0808 0.29
96.0808 C6H10N+ 1 96.0808 0.76
98.0964 C6H12N+ 1 98.0964 -0.14
108.0809 C7H10N+ 1 108.0808 1.43
110.0963 C7H12N+ 1 110.0964 -0.72
122.0962 C8H12N+ 1 122.0964 -1.63
124.1121 C8H14N+ 1 124.1121 0.06
131.0857 C10H11+ 1 131.0855 1.43
134.0965 C9H12N+ 1 134.0964 0.18
136.1122 C9H14N+ 1 136.1121 1.2
138.1278 C9H16N+ 1 138.1277 0.19
145.1012 C11H13+ 1 145.1012 -0.11
148.1121 C10H14N+ 1 148.1121 0.32
150.1278 C10H16N+ 1 150.1277 0.23
152.1434 C10H18N+ 1 152.1434 0.41
162.128 C11H16N+ 1 162.1277 1.97
164.1435 C11H18N+ 1 164.1434 0.64
190.159 C13H20N+ 1 190.159 -0.01
192.1748 C13H22N+ 1 192.1747 0.53
202.159 C14H20N+ 1 202.159 -0.27
204.1745 C14H22N+ 1 204.1747 -1.03
235.217 C15H27N2+ 1 235.2169 0.34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
70.0651 28479.1 9
79.0543 3273.7 1
84.0808 25701.6 8
96.0808 48727.6 16
98.0964 2872605.5 999
108.0809 9215.6 3
110.0963 14529.7 5
122.0962 5249.3 1
124.1121 31733.1 11
131.0857 4310 1
134.0965 503828.6 175
136.1122 16083.5 5
138.1278 42150 14
145.1012 8537 2
148.1121 11895.5 4
150.1278 85131.4 29
152.1434 94467.4 32
162.128 8102.2 2
164.1435 41811.3 14
190.159 80240.6 27
192.1748 7212 2
202.159 13514.3 4
204.1745 17349.3 6
235.217 313463 109
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