MassBank Record: NA000679



 Jacobine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000679
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 85%; 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 155

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 85 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.303 min AC$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: splash10-00dl-9500000000-ac1dcbf926cb46c23c49 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.08 70.065 C4H8N+ 1 70.0651 -1.96 77.0387 C6H5+ 1 77.0386 2.05 79.0542 C6H7+ 1 79.0542 -0.08 80.0495 C5H6N+ 1 80.0495 -0.08 91.0543 C7H7+ 1 91.0542 0.98 93.0698 C7H9+ 1 93.0699 -0.53 94.0653 C6H8N+ 1 94.0651 1.97 95.0491 C6H7O+ 1 95.0491 -0.73 95.0727 C6H9N+ 1 95.073 -2.88 105.0701 C8H9+ 1 105.0699 1.82 120.0809 C8H10N+ 1 120.0808 1.12 122.0965 C8H12N+ 1 122.0964 0.88 140.1073 C8H14NO+ 1 140.107 2.45 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 67.0542 1794.6 279 70.065 2801.6 436 77.0387 2120.5 330 79.0542 1995.5 311 80.0495 2659.5 414 91.0543 2634.8 410 93.0698 2430.5 378 94.0653 2688.9 419 95.0491 1487.7 231 95.0727 1323.6 206 105.0701 1895.7 295 120.0809 6407.5 999 122.0965 2423.1 377 140.1073 1496.7 233 //