ACCESSION: MSBNK-NaToxAq-NA001422
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-0002-9200000000-f12141d61bf51cd4ce3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.96
79.0543 C6H7+ 1 79.0542 0.67
84.0807 C5H10N+ 1 84.0808 -0.53
96.0808 C6H10N+ 1 96.0808 -0.19
98.0964 C6H12N+ 1 98.0964 -0.68
108.0807 C7H10N+ 1 108.0808 -0.9
110.0961 C7H12N+ 1 110.0964 -2.66
124.1119 C8H14N+ 1 124.1121 -1.35
131.0861 C10H11+ 1 131.0855 4.34
134.0964 C9H12N+ 1 134.0964 -0.5
136.112 C9H14N+ 1 136.1121 -0.48
138.1277 C9H16N+ 1 138.1277 -0.14
145.1009 C11H13+ 1 145.1012 -2.11
148.1121 C10H14N+ 1 148.1121 0.01
150.1277 C10H16N+ 1 150.1277 -0.08
152.1433 C10H18N+ 1 152.1434 -0.29
162.1277 C11H16N+ 1 162.1277 -0.01
164.1435 C11H18N+ 1 164.1434 0.45
190.1589 C13H20N+ 1 190.159 -0.73
192.1746 C13H22N+ 1 192.1747 -0.19
202.1592 C14H20N+ 1 202.159 0.86
204.1742 C14H22N+ 1 204.1747 -2.3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
70.0651 26231 8
79.0543 4655.4 1
84.0807 28555.1 9
96.0808 43366.1 14
98.0964 3025919.8 999
108.0807 9988.2 3
110.0961 12354.6 4
124.1119 28339.4 9
131.0861 4400.8 1
134.0964 522098.8 172
136.112 15019.9 4
138.1277 39069.6 12
145.1009 5612.2 1
148.1121 10001.5 3
150.1277 76518.8 25
152.1433 103721.5 34
162.1277 6792 2
164.1435 35687.8 11
190.1589 81004.7 26
192.1746 8883.1 2
202.1592 12685.5 4
204.1742 16692 5
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