ACCESSION: MSBNK-NaToxAq-NA000391
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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$SPLASH: splash10-00e9-9700000000-07a98e5342fff6ca9cd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.67
56.0493 C3H6N+ 1 56.0495 -2.68
67.0542 C5H7+ 1 67.0542 -0.25
69.0699 C5H9+ 1 69.0699 0.97
70.0651 C4H8N+ 1 70.0651 -0.92
79.0543 C6H7+ 1 79.0542 0.76
81.0699 C6H9+ 1 81.0699 0.64
82.0652 C5H8N+ 1 82.0651 0.42
83.0729 C5H9N+ 1 83.073 -0.31
84.0808 C5H10N+ 1 84.0808 0.32
91.0546 C7H7+ 1 91.0542 4.29
93.0698 C7H9+ 1 93.0699 -0.76
96.0808 C6H10N+ 1 96.0808 -0.13
98.0963 C6H12N+ 1 98.0964 -1.22
108.0809 C7H10N+ 1 108.0808 0.85
110.0964 C7H12N+ 1 110.0964 0.04
122.0964 C8H12N+ 1 122.0964 0.04
124.112 C8H14N+ 1 124.1121 -0.39
136.112 C9H14N+ 1 136.1121 -0.23
137.1201 C9H15N+ 1 137.1199 1.23
152.1434 C10H18N+ 1 152.1434 0.46
170.154 C10H20NO+ 1 170.1539 0.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0541 3172.5 301
56.0493 1426.7 135
67.0542 5696.8 541
69.0699 1792.1 170
70.0651 3672.7 349
79.0543 3713.9 353
81.0699 7632 725
82.0652 3060.4 291
83.0729 1275.8 121
84.0808 5647.4 537
91.0546 1554.3 147
93.0698 1300.6 123
96.0808 10483.6 997
98.0963 3851.9 366
108.0809 1324.1 125
110.0964 3907.8 371
122.0964 3977.2 378
124.112 10276.7 977
136.112 6696.2 636
137.1201 2755.7 262
152.1434 7976.9 758
170.154 10504.5 999
//
