ACCESSION: MSBNK-NaToxAq-NA000358
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, 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 41
CH$NAME: Lupinine
CH$NAME: [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H19NO
CH$EXACT_MASS: 169.1467
CH$SMILES: OC[C@@H]1CCCN2CCCC[C@H]12
CH$IUPAC: InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
CH$LINK: CAS
486-70-4
CH$LINK: CHEBI
28012
CH$LINK: KEGG
C10773
CH$LINK: PUBCHEM
CID:91461
CH$LINK: INCHIKEY
HDVAWXXJVMJBAR-VHSXEESVSA-N
CH$LINK: CHEMSPIDER
82587
CH$LINK: COMPTOX
DTXSID00197565
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.957 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.0738
MS$FOCUSED_ION: PRECURSOR_M/Z 170.1539
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 2.11.0
PK$SPLASH: splash10-00di-0900000000-a4f6fda121756d4c1680
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.17
67.0541 C5H7+ 1 67.0542 -1.65
70.0651 C4H8N+ 1 70.0651 0.09
79.0543 C6H7+ 1 79.0542 0.87
81.0699 C6H9+ 1 81.0699 0.15
84.0808 C5H10N+ 1 84.0808 0.71
93.0699 C7H9+ 1 93.0699 0.36
96.0808 C6H10N+ 1 96.0808 0.62
98.0964 C6H12N+ 1 98.0964 -0.18
107.086 C8H11+ 1 107.0855 4.43
109.1012 C8H13+ 1 109.1012 0.21
110.0965 C7H12N+ 1 110.0964 0.83
124.112 C8H14N+ 1 124.1121 -0.39
137.1198 C9H15N+ 1 137.1199 -0.57
150.1275 C10H16N+ 1 150.1277 -1.63
152.1434 C10H18N+ 1 152.1434 -0.05
170.154 C10H20NO+ 1 170.1539 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.054 1563.3 2
67.0541 2111.1 3
70.0651 2806.9 4
79.0543 1373.6 2
81.0699 3074.4 5
84.0808 5489.1 8
93.0699 2557.1 4
96.0808 3215.9 5
98.0964 5207.5 8
107.086 1257.8 2
109.1012 1024.9 1
110.0965 3291.1 5
124.112 12953.2 21
137.1198 5038 8
150.1275 1989.9 3
152.1434 87496.9 142
170.154 613387.4 999
//
