ACCESSION: MSBNK-NaToxAq-NA000362
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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$SPLASH: splash10-00di-2900000000-a0905979304deddbe483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.96
67.0542 C5H7+ 1 67.0542 -0.62
69.0698 C5H9+ 1 69.0699 -1.16
70.0651 C4H8N+ 1 70.0651 -0.56
79.0543 C6H7+ 1 79.0542 0.97
81.0698 C6H9+ 1 81.0699 -0.7
82.065 C5H8N+ 1 82.0651 -1.19
84.0807 C5H10N+ 1 84.0808 -0.38
93.0698 C7H9+ 1 93.0699 -0.87
96.0807 C6H10N+ 1 96.0808 -0.96
97.0885 C6H11N+ 1 97.0886 -0.61
98.0963 C6H12N+ 1 98.0964 -0.8
109.1011 C8H13+ 1 109.1012 -0.7
110.0965 C7H12N+ 1 110.0964 0.55
122.0966 C8H12N+ 1 122.0964 1.13
124.112 C8H14N+ 1 124.1121 -0.39
136.112 C9H14N+ 1 136.1121 -0.45
137.1198 C9H15N+ 1 137.1199 -0.46
150.1276 C10H16N+ 1 150.1277 -0.72
152.1433 C10H18N+ 1 152.1434 -0.46
170.1539 C10H20NO+ 1 170.1539 -0.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0541 3962.8 22
67.0542 4702 26
69.0698 2881.9 16
70.0651 5197.5 29
79.0543 3468.9 19
81.0698 9274.7 52
82.065 1707.6 9
84.0807 11346.8 63
93.0698 4213.2 23
96.0807 8610.9 48
97.0885 2538.4 14
98.0963 9486.9 53
109.1011 1306.6 7
110.0965 6735.3 37
122.0966 3387.4 19
124.112 21466.4 120
136.112 4580 25
137.1198 9594.1 53
150.1276 2184.3 12
152.1433 59553.2 335
170.1539 177572.7 999
//
