ACCESSION: MSBNK-NaToxAq-NA002682
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2257
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[9.5.1.014,17]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]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]
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
CH$LINK: CHEMSPIDER
76962848
AC$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 35% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.290 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
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$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-014i-0129000000-71b8047e6633a29b6b7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0698 C7H9+ 1 93.0699 -0.71
94.0652 C6H8N+ 1 94.0651 0.37
95.0731 C6H9N+ 1 95.073 1.4
106.0652 C7H8N+ 1 106.0651 0.75
108.0812 C7H10N+ 1 108.0808 3.57
118.0652 C8H8N+ 1 118.0651 0.71
119.073 C8H9N+ 1 119.073 0.07
120.0808 C8H10N+ 1 120.0808 0.33
121.0887 C8H11N+ 1 121.0886 0.46
122.0965 C8H12N+ 1 122.0964 0.39
136.0758 C8H10NO+ 1 136.0757 0.65
138.0915 C8H12NO+ 1 138.0913 0.96
139.0992 C8H13NO+ 1 139.0992 0.18
154.0863 C8H12NO2+ 1 154.0863 0.38
156.1024 C8H14NO2+ 1 156.1019 3
218.1538 C14H20NO+ 1 218.1539 -0.81
236.1273 C13H18NO3+ 1 236.1281 -3.47
280.1545 C15H22NO4+ 1 280.1543 0.48
296.1494 C15H22NO5+ 1 296.1492 0.41
324.1444 C16H22NO6+ 1 324.1442 0.7
340.177 C17H26NO6+ 1 340.1755 4.57
368.1705 C18H26NO7+ 1 368.1704 0.22
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
93.0698 1231.9 2
94.0652 1567.6 3
95.0731 6205.3 15
106.0652 1522.9 3
108.0812 1123.9 2
118.0652 8245.8 20
119.073 7835.4 19
120.0808 20459.1 49
121.0887 8527.8 20
122.0965 5324.3 12
136.0758 5429.4 13
138.0915 5309.8 12
139.0992 15054.6 36
154.0863 2100.1 5
156.1024 3348.8 8
218.1538 1256.6 3
236.1273 1076.9 2
280.1545 2428.7 5
296.1494 108406.6 263
324.1444 8421.8 20
340.177 1392.6 3
368.1705 411763.5 999
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