MassBank Record: NA000585



 Jacobine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000585
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 65%; 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 135

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 65 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.310 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1753 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: splash10-00di-4900000000-36dcde10116e4d118b6b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 1.07 79.0541 C6H7+ 1 79.0542 -1.48 80.0496 C5H6N+ 1 80.0495 1.21 91.0544 C7H7+ 1 91.0542 1.76 93.0701 C7H9+ 1 93.0699 1.96 94.0652 C6H8N+ 1 94.0651 1.18 96.0807 C6H10N+ 1 96.0808 -0.87 105.0697 C8H9+ 1 105.0699 -1.76 107.0729 C7H9N+ 1 107.073 -0.71 110.0968 C7H12N+ 1 110.0964 3.01 113.0595 C6H9O2+ 1 113.0597 -1.4 120.0808 C8H10N+ 1 120.0808 0.3 122.0965 C8H12N+ 1 122.0964 0.38 123.1043 C8H13N+ 1 123.1043 0.63 138.0919 C8H12NO+ 1 138.0913 4.04 140.1069 C8H14NO+ 1 140.107 -0.98 155.1067 C9H15O2+ 1 155.1067 0.35 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0652 2517.3 209 79.0541 1495.5 124 80.0496 4341 361 91.0544 1632.9 136 93.0701 4528.2 377 94.0652 4337 361 96.0807 1227.4 102 105.0697 1328.5 110 107.0729 1641.3 136 110.0968 1012.2 84 113.0595 2999.2 250 120.0808 11983.5 999 122.0965 7059.4 588 123.1043 4568.9 380 138.0919 1892.4 157 140.1069 2935.5 244 155.1067 5991.5 499 //

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