ACCESSION: MSBNK-NaToxAq-NA000330
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 80%; 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 34
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 3.909 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.0739
MS$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$SPLASH: splash10-00di-0900000000-6c386ea99538969749bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.4
56.0495 C3H6N+ 1 56.0495 0.7
58.0651 C3H8N+ 1 58.0651 -0.17
67.0542 C5H7+ 1 67.0542 -0.26
69.0699 C5H9+ 1 69.0699 0.01
70.0651 C4H8N+ 1 70.0651 -0.44
79.0544 C6H7+ 1 79.0542 1.75
81.0699 C6H9+ 1 81.0699 0.49
84.0808 C5H10N+ 1 84.0808 0.33
93.07 C7H9+ 1 93.0699 0.93
96.0808 C6H10N+ 1 96.0808 0.63
97.0885 C6H11N+ 1 97.0886 -1.02
98.0965 C6H12N+ 1 98.0964 0.71
107.0858 C8H11+ 1 107.0855 2.15
110.0964 C7H12N+ 1 110.0964 0.06
122.097 C8H12N+ 1 122.0964 4.33
124.1121 C8H14N+ 1 124.1121 0.43
136.1123 C9H14N+ 1 136.1121 1.29
137.12 C9H15N+ 1 137.1199 0.48
150.1278 C10H16N+ 1 150.1277 0.37
152.1434 C10H18N+ 1 152.1434 0.43
170.154 C10H20NO+ 1 170.1539 0.5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0542 3055.1 4
56.0495 1294.1 2
58.0651 1157.7 1
67.0542 4457.7 7
69.0699 2298.2 3
70.0651 4080.9 6
79.0544 2001.4 3
81.0699 5908 9
84.0808 9647.6 15
93.07 4392.3 7
96.0808 4307.7 6
97.0885 1237.8 2
98.0965 12113.3 19
107.0858 1225.6 1
110.0964 5900 9
122.097 1522.5 2
124.1121 27476 44
136.1123 2798.8 4
137.12 11246.6 18
150.1278 3139.7 5
152.1434 130182 210
170.154 617107.2 999
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