MassBank Record: NA000531



 Jacobine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000531
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 40%; 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 125

CH$NAME: Jacobine CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-4,2`-oxirane]-3,8-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H25NO6 CH$EXACT_MASS: 351.1682 CH$SMILES: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 CH$IUPAC: InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 CH$LINK: CAS 471-14-7 CH$LINK: CHEBI 6080 CH$LINK: KEGG C10339 CH$LINK: PUBCHEM CID:442741 CH$LINK: INCHIKEY IAPHXJRHXBQDQJ-WKMWQDDRSA-N CH$LINK: CHEMSPIDER 391085
AC$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 40 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.289 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1752 MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755 MS$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: splash10-0fl0-1956000000-12edd1c23b08f3cb1569 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -1.07 80.0495 C5H6N+ 1 80.0495 0.05 93.0698 C7H9+ 1 93.0699 -0.65 94.0651 C6H8N+ 1 94.0651 -0.01 96.0808 C6H10N+ 1 96.0808 0.31 105.0699 C8H9+ 1 105.0699 0.17 115.0754 C6H11O2+ 1 115.0754 -0.03 120.0808 C8H10N+ 1 120.0808 -0.16 122.0964 C8H12N+ 1 122.0964 -0.2 123.1042 C8H13N+ 1 123.1043 -0.09 138.0915 C8H12NO+ 1 138.0913 0.87 140.107 C8H14NO+ 1 140.107 -0.14 148.1121 C10H14N+ 1 148.1121 -0.08 155.1067 C9H15O2+ 1 155.1067 0.01 162.0913 C10H12NO+ 1 162.0913 -0.46 165.0911 C10H13O2+ 1 165.091 0.51 183.1016 C10H15O3+ 1 183.1016 0.21 200.1436 C14H18N+ 1 200.1434 1.09 204.1377 C13H18NO+ 1 204.1383 -3.07 216.139 C14H18NO+ 1 216.1383 3.37 218.1538 C14H20NO+ 1 218.1539 -0.72 234.1488 C14H20NO2+ 1 234.1489 -0.42 262.1437 C15H20NO3+ 1 262.1438 -0.24 264.1593 C15H22NO3+ 1 264.1594 -0.34 280.1544 C15H22NO4+ 1 280.1543 0.08 308.1492 C16H22NO5+ 1 308.1492 -0.19 352.1755 C18H26NO6+ 1 352.1755 0.13 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 70.0651 1157.8 23 80.0495 4393.1 90 93.0698 1278.5 26 94.0651 1834.1 37 96.0808 791.5 16 105.0699 837.8 17 115.0754 1561.8 32 120.0808 19680.8 404 122.0964 12941.1 266 123.1042 16075.7 330 138.0915 2265.3 46 140.107 2186.1 44 148.1121 674.5 13 155.1067 13572.8 279 162.0913 2783 57 165.0911 1012.6 20 183.1016 2068.6 42 200.1436 1008.6 20 204.1377 696.4 14 216.139 930.7 19 218.1538 1741.2 35 234.1488 2759.4 56 262.1437 10237.8 210 264.1593 3418.5 70 280.1544 24759.1 509 308.1492 8112.6 166 352.1755 48576.7 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)