ACCESSION: MSBNK-NaToxAq-NA000649
RECORD_TITLE: Jacobine N-oxide; 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 149
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 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 1.670 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0394
MS$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$SPLASH: splash10-00dl-4900000000-f7f74a4ca04b9bbccac9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.19
79.0542 C6H7+ 1 79.0542 -0.23
80.0494 C5H6N+ 1 80.0495 -0.98
91.0542 C7H7+ 1 91.0542 -0.07
93.0572 C6H7N+ 1 93.0573 -0.77
93.0701 C7H9+ 1 93.0699 2.56
94.0651 C6H8N+ 1 94.0651 -0.23
95.0729 C6H9N+ 1 95.073 -0.81
106.0651 C7H8N+ 1 106.0651 -0.4
118.065 C8H8N+ 1 118.0651 -0.89
119.073 C8H9N+ 1 119.073 0.16
120.0808 C8H10N+ 1 120.0808 0.23
121.0883 C8H11N+ 1 121.0886 -2.28
122.0964 C8H12N+ 1 122.0964 -0.42
136.0759 C8H10NO+ 1 136.0757 1.39
138.091 C8H12NO+ 1 138.0913 -2.75
156.1024 C8H14NO2+ 1 156.1019 3.08
190.1226 C12H16NO+ 1 190.1226 -0.01
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
77.0386 1772.8 62
79.0542 1354.9 47
80.0494 2838.6 99
91.0542 4471 157
93.0572 5100.1 179
93.0701 1569.3 55
94.0651 8966.8 314
95.0729 3419.4 120
106.0651 2439.7 85
118.065 6270.6 220
119.073 6032.1 211
120.0808 28446.7 999
121.0883 4114.5 144
122.0964 4248.4 149
136.0759 2203.5 77
138.091 1157.3 40
156.1024 1175.4 41
190.1226 1550.8 54
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