ACCESSION: MSBNK-NaToxAq-NA000360
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-100c37dda95004e28d5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.26
67.0541 C5H7+ 1 67.0542 -2.33
69.0699 C5H9+ 1 69.0699 -0.27
70.0651 C4H8N+ 1 70.0651 -0.67
79.0542 C6H7+ 1 79.0542 0
81.0699 C6H9+ 1 81.0699 0.06
82.065 C5H8N+ 1 82.0651 -1.56
84.0808 C5H10N+ 1 84.0808 0.34
93.0699 C7H9+ 1 93.0699 0.03
96.0808 C6H10N+ 1 96.0808 0.31
97.0886 C6H11N+ 1 97.0886 -0.14
98.0964 C6H12N+ 1 98.0964 -0.41
107.085 C8H11+ 1 107.0855 -4.83
110.0964 C7H12N+ 1 110.0964 -0.35
122.0965 C8H12N+ 1 122.0964 0.57
124.112 C8H14N+ 1 124.1121 -0.27
136.1123 C9H14N+ 1 136.1121 1.79
137.1199 C9H15N+ 1 137.1199 -0.13
150.1277 C10H16N+ 1 150.1277 -0.41
152.1434 C10H18N+ 1 152.1434 -0.05
170.154 C10H20NO+ 1 170.1539 0.12
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0542 1619.8 4
67.0541 3899.7 10
69.0699 2629.5 6
70.0651 3893.2 10
79.0542 2156.2 5
81.0699 5875.6 15
82.065 1719.3 4
84.0808 9300.9 24
93.0699 3286.8 8
96.0808 6824.2 17
97.0886 1384.1 3
98.0964 9949.9 26
107.085 888.1 2
110.0964 6333.2 16
122.0965 2154.2 5
124.112 20291.3 53
136.1123 2468.6 6
137.1199 9712.5 25
150.1277 2714.3 7
152.1434 89450.7 235
170.154 379063.1 999
//
