ACCESSION: MSBNK-NaToxAq-NA000741
RECORD_TITLE: Jacobine N-oxide; 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 169
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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 1.668 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$SPLASH: splash10-0002-0090000000-af021170e6d73a65af29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.065 C7H8N+ 1 106.0651 -0.75
118.0652 C8H8N+ 1 118.0651 0.3
119.0731 C8H9N+ 1 119.073 0.88
120.0808 C8H10N+ 1 120.0808 0.31
121.0887 C8H11N+ 1 121.0886 0.44
122.0964 C8H12N+ 1 122.0964 -0.6
124.0756 C7H10NO+ 1 124.0757 -0.35
136.0758 C8H10NO+ 1 136.0757 1.07
138.0913 C8H12NO+ 1 138.0913 -0.51
139.0992 C8H13NO+ 1 139.0992 0.47
154.0863 C8H12NO2+ 1 154.0863 0.41
156.1021 C8H14NO2+ 1 156.1019 1.05
178.0867 C10H12NO2+ 1 178.0863 2.44
190.1227 C12H16NO+ 1 190.1226 0.27
200.1433 C14H18N+ 1 200.1434 -0.39
218.1537 C14H20NO+ 1 218.1539 -0.99
232.133 C14H18NO2+ 1 232.1332 -0.73
236.1291 C13H18NO3+ 1 236.1281 4.1
254.139 C13H20NO4+ 1 254.1387 1.42
260.1278 C15H18NO3+ 1 260.1281 -1.33
262.144 C15H20NO3+ 1 262.1438 1.02
268.1547 C14H22NO4+ 1 268.1543 1.2
278.1385 C15H20NO4+ 1 278.1387 -0.81
280.1543 C15H22NO4+ 1 280.1543 -0.01
296.1494 C15H22NO5+ 1 296.1492 0.38
306.1339 C16H20NO5+ 1 306.1336 0.96
308.1501 C16H22NO5+ 1 308.1492 2.87
324.1443 C16H22NO6+ 1 324.1442 0.52
340.1757 C17H26NO6+ 1 340.1755 0.63
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
106.065 1729 2
118.0652 7644 10
119.0731 4747.5 6
120.0808 22289.2 29
121.0887 5930.2 7
122.0964 2844.7 3
124.0756 2174.2 2
136.0758 2263.3 2
138.0913 2493.4 3
139.0992 10162.4 13
154.0863 1700.1 2
156.1021 2685.6 3
178.0867 1647.2 2
190.1227 9329 12
200.1433 2332.7 3
218.1537 5407 7
232.133 2715.5 3
236.1291 1749 2
254.139 2346.7 3
260.1278 6370.5 8
262.144 3648.9 4
268.1547 5856.1 7
278.1385 3562.9 4
280.1543 6873.2 9
296.1494 757094.4 999
306.1339 3639.9 4
308.1501 2364.9 3
324.1443 47330.8 62
340.1757 8314.7 10
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