MassBank Record: NA000698



 Jacobine N-oxide; 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: NA000698
RECORD_TITLE: Jacobine N-oxide; 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 159

CH$NAME: Jacobine N-oxide CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-4,2`-oxirane]-3,8-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H25NO7 CH$EXACT_MASS: 367.1631 CH$SMILES: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23 CH$IUPAC: InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 CH$LINK: CHEBI 136451 CH$LINK: PUBCHEM CID:132282048 CH$LINK: INCHIKEY NKRQJWQYBNTAEV-SAJQNFQWSA-N
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$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex AC$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 1.664 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0395 MS$FOCUSED_ION: PRECURSOR_M/Z 368.1704 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$SPLASH: splash10-0002-0090000000-646d4145c3dd448fb70a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0651 C7H8N+ 1 106.0651 -0.07 108.081 C7H10N+ 1 108.0808 2.07 118.0651 C8H8N+ 1 118.0651 0.07 119.0728 C8H9N+ 1 119.073 -0.94 120.0808 C8H10N+ 1 120.0808 -0.02 121.0886 C8H11N+ 1 121.0886 -0.07 122.0967 C8H12N+ 1 122.0964 2.07 124.0756 C7H10NO+ 1 124.0757 -0.81 136.0761 C8H10NO+ 1 136.0757 3.12 138.0915 C8H12NO+ 1 138.0913 1.23 139.0992 C8H13NO+ 1 139.0992 0.2 154.0864 C8H12NO2+ 1 154.0863 1.22 156.1018 C8H14NO2+ 1 156.1019 -0.88 174.1282 C12H16N+ 1 174.1277 2.96 178.0858 C10H12NO2+ 1 178.0863 -2.56 190.1225 C12H16NO+ 1 190.1226 -0.67 200.1427 C14H18N+ 1 200.1434 -3.2 218.1535 C14H20NO+ 1 218.1539 -2.13 220.1339 C13H18NO2+ 1 220.1332 3.26 232.1322 C14H18NO2+ 1 232.1332 -4.14 236.1278 C13H18NO3+ 1 236.1281 -1.23 254.1387 C13H20NO4+ 1 254.1387 0.13 260.128 C15H18NO3+ 1 260.1281 -0.39 262.1439 C15H20NO3+ 1 262.1438 0.45 268.1547 C14H22NO4+ 1 268.1543 1.44 274.1436 C16H20NO3+ 1 274.1438 -0.7 278.139 C15H20NO4+ 1 278.1387 1.14 280.1544 C15H22NO4+ 1 280.1543 0.28 296.1493 C15H22NO5+ 1 296.1492 0.05 306.1327 C16H20NO5+ 1 306.1336 -2.83 308.1492 C16H22NO5+ 1 308.1492 -0.02 324.1442 C16H22NO6+ 1 324.1442 0 340.1757 C17H26NO6+ 1 340.1755 0.81 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 106.0651 1865.4 2 108.081 1249.2 1 118.0651 11064 12 119.0728 5430.1 5 120.0808 21354.7 23 121.0886 6989.6 7 122.0967 2669.3 2 124.0756 2704.7 2 136.0761 3053.9 3 138.0915 2631.3 2 139.0992 12875.2 14 154.0864 2640.2 2 156.1018 4585.2 5 174.1282 1626.5 1 178.0858 1999.9 2 190.1225 8917.4 9 200.1427 2484.4 2 218.1535 5751.1 6 220.1339 1822 1 232.1322 1456 1 236.1278 2088 2 254.1387 3442 3 260.128 6585.1 7 262.1439 4252.2 4 268.1547 7336.9 8 274.1436 1608.1 1 278.139 4639.3 5 280.1544 8696.8 9 296.1493 911123.5 999 306.1327 5178 5 308.1492 2042.8 2 324.1442 60458.4 66 340.1757 8621.9 9 //

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