ACCESSION: MSBNK-NaToxAq-NA000652
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 65%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-6be2a1b9fb72eba6bf43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0651 C7H8N+ 1 106.0651 -0.04
118.0651 C8H8N+ 1 118.0651 -0.37
119.0729 C8H9N+ 1 119.073 -0.48
120.0807 C8H10N+ 1 120.0808 -0.66
121.0885 C8H11N+ 1 121.0886 -0.45
122.0965 C8H12N+ 1 122.0964 1.02
124.0756 C7H10NO+ 1 124.0757 -0.45
136.0756 C8H10NO+ 1 136.0757 -0.3
138.0914 C8H12NO+ 1 138.0913 0.24
139.0992 C8H13NO+ 1 139.0992 0
154.0859 C8H12NO2+ 1 154.0863 -2.4
156.102 C8H14NO2+ 1 156.1019 0.83
190.1226 C12H16NO+ 1 190.1226 -0.33
192.1025 C11H14NO2+ 1 192.1019 2.89
200.1431 C14H18N+ 1 200.1434 -1.58
218.1539 C14H20NO+ 1 218.1539 0.01
220.1328 C13H18NO2+ 1 220.1332 -1.62
236.1284 C13H18NO3+ 1 236.1281 1.1
254.138 C13H20NO4+ 1 254.1387 -2.74
260.1279 C15H18NO3+ 1 260.1281 -0.99
262.1441 C15H20NO3+ 1 262.1438 1.12
268.1543 C14H22NO4+ 1 268.1543 -0.08
274.1437 C16H20NO3+ 1 274.1438 -0.4
278.1385 C15H20NO4+ 1 278.1387 -0.55
280.154 C15H22NO4+ 1 280.1543 -1.29
296.1491 C15H22NO5+ 1 296.1492 -0.52
306.1331 C16H20NO5+ 1 306.1336 -1.6
308.1497 C16H22NO5+ 1 308.1492 1.41
324.144 C16H22NO6+ 1 324.1442 -0.44
340.1752 C17H26NO6+ 1 340.1755 -0.7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
106.0651 2130.7 2
118.0651 9838.4 10
119.0729 5209.8 5
120.0807 26185.4 28
121.0885 6554.9 7
122.0965 3682 3
124.0756 1791.1 1
136.0756 3697.3 3
138.0914 3134.2 3
139.0992 13194.2 14
154.0859 2635 2
156.102 4257.1 4
190.1226 10069.1 10
192.1025 1291.4 1
200.1431 3426.5 3
218.1539 5694.5 6
220.1328 1962 2
236.1284 2692.1 2
254.138 4024 4
260.1279 6520.1 7
262.1441 3936.6 4
268.1543 6287.4 6
274.1437 3386.1 3
278.1385 4644 5
280.154 10426.2 11
296.1491 925350.2 999
306.1331 6238.7 6
308.1497 1644.9 1
324.144 64929.3 70
340.1752 10106.8 10
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