ACCESSION: MSBNK-NaToxAq-NA000555
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 129
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 1.730 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.1703
MS$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$SPLASH: splash10-00di-3900000000-767655ccf30dd9555e9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.65
80.0496 C5H6N+ 1 80.0495 1.1
91.0544 C7H7+ 1 91.0542 2.18
93.0573 C6H7N+ 1 93.0573 -0.13
93.0698 C7H9+ 1 93.0699 -0.98
94.0653 C6H8N+ 1 94.0651 2.1
95.0731 C6H9N+ 1 95.073 1.08
106.0651 C7H8N+ 1 106.0651 0.18
113.0599 C6H9O2+ 1 113.0597 1.84
118.0651 C8H8N+ 1 118.0651 -0.45
119.073 C8H9N+ 1 119.073 0.65
120.0809 C8H10N+ 1 120.0808 0.66
121.0886 C8H11N+ 1 121.0886 -0.4
122.0964 C8H12N+ 1 122.0964 -0.08
124.0757 C7H10NO+ 1 124.0757 0.2
136.0758 C8H10NO+ 1 136.0757 0.91
138.0916 C8H12NO+ 1 138.0913 1.53
139.099 C8H13NO+ 1 139.0992 -1.02
156.102 C8H14NO2+ 1 156.1019 0.79
190.1229 C12H16NO+ 1 190.1226 1.38
296.1497 C15H22NO5+ 1 296.1492 1.61
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
79.0542 1629.3 72
80.0496 2906.8 129
91.0544 3675.9 163
93.0573 4646 206
93.0698 2531.2 112
94.0653 4137 183
95.0731 4279.3 190
106.0651 2332.8 103
113.0599 2390.3 106
118.0651 4311.4 191
119.073 5735.5 254
120.0809 22470.3 999
121.0886 5236.8 232
122.0964 4522.7 201
124.0757 1018.3 45
136.0758 1434.8 63
138.0916 2061.4 91
139.099 1475.8 65
156.102 2031.6 90
190.1229 2284.2 101
296.1497 5155.8 229
//
