ACCESSION: MSBNK-NaToxAq-NA000389
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 115%; 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 55
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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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 3.846 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.074
MS$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$SPLASH: splash10-00di-7900000000-98aa765fdf95ddbc96e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.9
56.0494 C3H6N+ 1 56.0495 -2.07
67.0542 C5H7+ 1 67.0542 0.09
69.0699 C5H9+ 1 69.0699 0.08
70.0651 C4H8N+ 1 70.0651 -0.92
79.0542 C6H7+ 1 79.0542 -0.5
81.0699 C6H9+ 1 81.0699 0.36
82.0651 C5H8N+ 1 82.0651 -0.32
83.0732 C5H9N+ 1 83.073 3.27
84.0808 C5H10N+ 1 84.0808 0.32
91.0544 C7H7+ 1 91.0542 1.78
93.0698 C7H9+ 1 93.0699 -0.85
95.0855 C7H11+ 1 95.0855 -0.13
96.0808 C6H10N+ 1 96.0808 0.43
97.0887 C6H11N+ 1 97.0886 0.62
98.0964 C6H12N+ 1 98.0964 0.18
107.0856 C8H11+ 1 107.0855 0.96
110.0964 C7H12N+ 1 110.0964 0.04
122.0963 C8H12N+ 1 122.0964 -0.65
124.112 C8H14N+ 1 124.1121 -0.39
136.1121 C9H14N+ 1 136.1121 0.33
137.1199 C9H15N+ 1 137.1199 -0.1
150.1271 C10H16N+ 1 150.1277 -4.2
152.1435 C10H18N+ 1 152.1434 0.56
170.154 C10H20NO+ 1 170.1539 0.38
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0541 6900.3 162
56.0494 2233.8 52
67.0542 8989.4 211
69.0699 4280.1 100
70.0651 7193.2 169
79.0542 6681.6 157
81.0699 12022.6 282
82.0651 5489.2 129
83.0732 1183.8 27
84.0808 11151.2 262
91.0544 2686.4 63
93.0698 4281.2 100
95.0855 1075.4 25
96.0808 14200.3 334
97.0887 2392.7 56
98.0964 7956.3 187
107.0856 1508.2 35
110.0964 6186.7 145
122.0963 6651 156
124.112 20763.5 488
136.1121 10764.6 253
137.1199 8258.3 194
150.1271 1073.7 25
152.1435 24465.4 575
170.154 42464.4 999
//
