MassBank Record: NA000372



 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000372
RECORD_TITLE: 13a-Hydroxylupanin; 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 43

CH$NAME: 13a-Hydroxylupanin CH$NAME: Hydroxylupanine CH$NAME: (1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H24N2O2 CH$EXACT_MASS: 264.1838 CH$SMILES: C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O CH$IUPAC: InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1 CH$LINK: CAS 6642-48-4 CH$LINK: PUBCHEM CID:73404 CH$LINK: INCHIKEY JVYKIBAJVKEZSQ-YHQUGGNUSA-N CH$LINK: CHEMSPIDER 66121
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 5.368 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 265.1911 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$SPLASH: splash10-02t9-3970000000-41ed2672740c1eaf7e7e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.45 84.0807 C5H10N+ 1 84.0808 -0.38 85.0649 C5H9O+ 1 85.0648 1.14 96.081 C6H10N+ 1 96.0808 1.97 98.0598 C5H8NO+ 1 98.06 -2.03 98.0965 C6H12N+ 1 98.0964 0.29 112.0757 C6H10NO+ 1 112.0757 -0.02 114.0913 C6H12NO+ 1 114.0913 -0.13 122.0965 C8H12N+ 1 122.0964 0.26 134.0966 C9H12N+ 1 134.0964 1.26 148.112 C10H14N+ 1 148.1121 -0.27 150.0914 C9H12NO+ 1 150.0913 0.25 152.1069 C9H14NO+ 1 152.107 -0.4 166.1228 C10H16NO+ 1 166.1226 0.98 245.164 C15H21N2O+ 1 245.1648 -3.54 247.18 C15H23N2O+ 1 247.1805 -1.78 265.1909 C15H25N2O2+ 1 265.1911 -0.67 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0651 6866.4 185 84.0807 3438.1 92 85.0649 3827.4 103 96.081 1478.8 39 98.0598 1807.1 48 98.0965 1422.3 38 112.0757 11229.3 303 114.0913 13082.4 353 122.0965 1442.5 38 134.0966 3177 85 148.112 6916.5 186 150.0914 1710.5 46 152.1069 9910.5 267 166.1228 3062 82 245.164 2472.3 66 247.18 2075.3 56 265.1909 36951.4 999 //

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