MassBank Record: NA000369



 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000369
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 60%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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$SPLASH: splash10-0002-0690000000-840e2f52c27a8e446bde PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 84.0808 C5H10N+ 1 84.0808 -0.2 85.0647 C5H9O+ 1 85.0648 -1.37 91.0542 C7H7+ 1 91.0542 -0.19 94.0653 C6H8N+ 1 94.0651 1.63 96.0808 C6H10N+ 1 96.0808 0.39 98.0601 C5H8NO+ 1 98.06 0.46 98.0965 C6H12N+ 1 98.0964 0.6 108.0809 C7H10N+ 1 108.0808 1.02 110.0964 C7H12N+ 1 110.0964 -0.21 112.0757 C6H10NO+ 1 112.0757 -0.22 114.0913 C6H12NO+ 1 114.0913 0.07 119.0857 C9H11+ 1 119.0855 1.48 122.0964 C8H12N+ 1 122.0964 -0.3 124.1121 C8H14N+ 1 124.1121 0.04 134.0965 C9H12N+ 1 134.0964 0.57 146.0969 C10H12N+ 1 146.0964 3.31 148.1121 C10H14N+ 1 148.1121 0.24 150.0914 C9H12NO+ 1 150.0913 0.25 150.1277 C10H16N+ 1 150.1277 -0.01 152.1071 C9H14NO+ 1 152.107 0.4 162.0914 C10H12NO+ 1 162.0913 0.57 164.107 C10H14NO+ 1 164.107 0.27 166.1227 C10H16NO+ 1 166.1226 0.06 168.1384 C10H18NO+ 1 168.1383 0.58 176.1071 C11H14NO+ 1 176.107 0.83 178.123 C11H16NO+ 1 178.1226 2.27 193.1337 C11H17N2O+ 1 193.1335 0.91 204.1383 C13H18NO+ 1 204.1383 -0.03 207.1491 C12H19N2O+ 1 207.1492 -0.55 221.1649 C13H21N2O+ 1 221.1648 0.44 222.1493 C13H20NO2+ 1 222.1489 2.18 229.17 C15H21N2+ 1 229.1699 0.33 245.165 C15H21N2O+ 1 245.1648 0.56 247.1805 C15H23N2O+ 1 247.1805 -0.05 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 84.0808 1935.6 4 85.0647 1464.3 3 91.0542 2283.9 5 94.0653 1551.8 3 96.0808 16420.6 38 98.0601 2074.5 4 98.0965 2285.5 5 108.0809 4073.5 9 110.0964 7972.9 18 112.0757 12074.6 28 114.0913 40593.6 94 119.0857 2488.1 5 122.0964 3092.5 7 124.1121 4098.9 9 134.0965 13994.3 32 146.0969 2725.2 6 148.1121 35036.2 81 150.0914 26099.8 60 150.1277 7630.9 17 152.1071 145495 339 162.0914 8460.5 19 164.107 18072.5 42 166.1227 15701.6 36 168.1384 2107.8 4 176.1071 5469.9 12 178.123 3451.8 8 193.1337 9697.7 22 204.1383 8071.4 18 207.1491 3814.4 8 221.1649 8717.3 20 222.1493 1537.4 3 229.17 18397.1 42 245.165 26001.5 60 247.1805 427724.1 999 //

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