MassBank Record: NA000631



 Jacobine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000631
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 70%; 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 145

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 70 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.302 min AC$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-5900000000-7717a904991b3f465a2f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.3 70.0651 C4H8N+ 1 70.0651 -0.51 77.0386 C6H5+ 1 77.0386 0.78 79.0543 C6H7+ 1 79.0542 0.44 80.0495 C5H6N+ 1 80.0495 0.36 82.0652 C5H8N+ 1 82.0651 0.76 91.0543 C7H7+ 1 91.0542 0.76 93.07 C7H9+ 1 93.0699 1.49 94.0651 C6H8N+ 1 94.0651 0.1 103.0543 C8H7+ 1 103.0542 0.33 105.0449 C6H5N2+ 1 105.0447 1.91 105.0701 C8H9+ 1 105.0699 1.86 107.0731 C7H9N+ 1 107.073 1.51 108.0808 C7H10N+ 1 108.0808 0.43 109.065 C7H9O+ 1 109.0648 1.67 113.0598 C6H9O2+ 1 113.0597 1.23 118.0651 C8H8N+ 1 118.0651 0.15 120.0809 C8H10N+ 1 120.0808 0.68 122.0965 C8H12N+ 1 122.0964 0.27 123.1042 C8H13N+ 1 123.1043 -0.29 137.096 C9H13O+ 1 137.0961 -0.66 138.0914 C8H12NO+ 1 138.0913 0.79 140.1071 C8H14NO+ 1 140.107 0.52 155.1068 C9H15O2+ 1 155.1067 1.03 162.0913 C10H12NO+ 1 162.0913 -0.26 165.0911 C10H13O2+ 1 165.091 0.31 234.15 C14H20NO2+ 1 234.1489 4.71 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 67.0542 3829.5 152 70.0651 11180.8 443 77.0386 3669.4 145 79.0543 6865.8 272 80.0495 7773.4 308 82.0652 2729.3 108 91.0543 6769.4 268 93.07 7835.9 311 94.0651 11062 439 103.0543 1769.9 70 105.0449 1355.1 53 105.0701 3351.6 133 107.0731 3807.1 151 108.0808 2636 104 109.065 1479.4 58 113.0598 5383.1 213 118.0651 1254.8 49 120.0809 25167.9 999 122.0965 17238.8 684 123.1042 7668.5 304 137.096 1583.1 62 138.0914 3460.5 137 140.1071 5743.2 227 155.1068 10918.2 433 162.0913 1753.6 69 165.0911 1645.2 65 234.15 1781.5 70 //

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