MassBank Record: NA000632



 Jacobine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000632
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (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: splash10-0a59-0396000000-eb7e770ef58b3b9b7e46 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0542 C8H7+ 1 103.0542 -0.71 109.0651 C7H9O+ 1 109.0648 2.65 115.0753 C6H11O2+ 1 115.0754 -0.25 118.0649 C8H8N+ 1 118.0651 -1.73 120.0808 C8H10N+ 1 120.0808 0.49 122.0965 C8H12N+ 1 122.0964 0.58 123.1043 C8H13N+ 1 123.1043 0.58 137.0964 C9H13O+ 1 137.0961 2.46 138.0914 C8H12NO+ 1 138.0913 0.12 140.1069 C8H14NO+ 1 140.107 -0.68 144.0812 C10H10N+ 1 144.0808 2.8 146.0964 C10H12N+ 1 146.0964 -0.18 147.0805 C10H11O+ 1 147.0804 0.47 148.0758 C9H10NO+ 1 148.0757 1 149.0967 C10H13O+ 1 149.0961 4.24 155.1067 C9H15O2+ 1 155.1067 0.44 162.0914 C10H12NO+ 1 162.0913 0.49 165.0908 C10H13O2+ 1 165.091 -1.07 172.1112 C12H14N+ 1 172.1121 -4.83 173.12 C12H15N+ 1 173.1199 0.75 174.1279 C12H16N+ 1 174.1277 1.02 183.101 C10H15O3+ 1 183.1016 -3.12 185.12 C13H15N+ 1 185.1199 0.66 190.0865 C11H12NO2+ 1 190.0863 1.48 198.1279 C14H16N+ 1 198.1277 0.87 200.1435 C14H18N+ 1 200.1434 0.55 204.1384 C13H18NO+ 1 204.1383 0.65 210.1135 C11H16NO3+ 1 210.1125 4.77 211.0965 C11H15O4+ 1 211.0965 0.07 216.1384 C14H18NO+ 1 216.1383 0.58 218.1538 C14H20NO+ 1 218.1539 -0.55 219.1255 C13H17NO2+ 1 219.1254 0.61 234.1489 C14H20NO2+ 1 234.1489 0.02 236.1656 C14H22NO2+ 1 236.1645 4.68 244.1332 C15H18NO2+ 1 244.1332 -0.1 250.1436 C14H20NO3+ 1 250.1438 -0.7 262.1439 C15H20NO3+ 1 262.1438 0.31 264.1594 C15H22NO3+ 1 264.1594 0.09 280.1544 C15H22NO4+ 1 280.1543 0.13 290.1394 C16H20NO4+ 1 290.1387 2.42 306.1704 C17H24NO4+ 1 306.17 1.47 308.1494 C16H22NO5+ 1 308.1492 0.42 324.1806 C17H26NO5+ 1 324.1805 0.28 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 103.0542 1770.8 5 109.0651 1797.2 5 115.0753 5886.5 16 118.0649 2502.2 7 120.0808 42570.7 120 122.0965 16189.2 45 123.1043 20351 57 137.0964 1573.8 4 138.0914 3647.9 10 140.1069 3729.3 10 144.0812 1958.2 5 146.0964 3823.5 10 147.0805 2179.9 6 148.0758 3210.3 9 149.0967 2186.7 6 155.1067 57780.3 163 162.0914 17036.4 48 165.0908 2991.9 8 172.1112 1349.9 3 173.12 1605.3 4 174.1279 3474.1 9 183.101 3114 8 185.12 1864.4 5 190.0865 3556.5 10 198.1279 1817 5 200.1435 21722.1 61 204.1384 15822.5 44 210.1135 1842 5 211.0965 4497.7 12 216.1384 13884.3 39 218.1538 18804.6 53 219.1255 2773.1 7 234.1489 28415.4 80 236.1656 2189.3 6 244.1332 6629.2 18 250.1436 2747.5 7 262.1439 133693.4 379 264.1594 21524.7 61 280.1544 266972 757 290.1394 5737.4 16 306.1704 5526.8 15 308.1494 352207.5 999 324.1806 14461.7 41 //