ACCESSION: MSBNK-NaToxAq-NA000602
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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 139
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 1.679 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$SPLASH: splash10-0002-0090000000-64997d2e34922ce6e3cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0652 C7H8N+ 1 106.0651 0.47
108.0806 C7H10N+ 1 108.0808 -1.51
118.0652 C8H8N+ 1 118.0651 0.6
119.073 C8H9N+ 1 119.073 0.42
120.0808 C8H10N+ 1 120.0808 -0.02
121.0886 C8H11N+ 1 121.0886 0.19
122.0964 C8H12N+ 1 122.0964 0.19
124.0755 C7H10NO+ 1 124.0757 -1.23
136.0757 C8H10NO+ 1 136.0757 -0.2
138.0912 C8H12NO+ 1 138.0913 -1.04
139.0991 C8H13NO+ 1 139.0992 -0.19
148.112 C10H14N+ 1 148.1121 -0.84
154.0861 C8H12NO2+ 1 154.0863 -0.8
156.1017 C8H14NO2+ 1 156.1019 -1.31
174.1279 C12H16N+ 1 174.1277 1.11
178.0861 C10H12NO2+ 1 178.0863 -1.05
190.1228 C12H16NO+ 1 190.1226 0.9
192.1024 C11H14NO2+ 1 192.1019 2.76
200.1434 C14H18N+ 1 200.1434 -0.02
218.1539 C14H20NO+ 1 218.1539 -0.15
232.1332 C14H18NO2+ 1 232.1332 -0.1
236.1278 C13H18NO3+ 1 236.1281 -1.4
254.1378 C13H20NO4+ 1 254.1387 -3.64
260.1285 C15H18NO3+ 1 260.1281 1.49
262.1439 C15H20NO3+ 1 262.1438 0.68
268.1546 C14H22NO4+ 1 268.1543 0.86
274.1433 C16H20NO3+ 1 274.1438 -1.81
278.1392 C15H20NO4+ 1 278.1387 1.79
280.1546 C15H22NO4+ 1 280.1543 1.03
296.1492 C15H22NO5+ 1 296.1492 -0.08
306.1335 C16H20NO5+ 1 306.1336 -0.28
308.15 C16H22NO5+ 1 308.1492 2.51
324.1441 C16H22NO6+ 1 324.1442 -0.17
340.1754 C17H26NO6+ 1 340.1755 -0.11
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
106.0652 1704.5 1
108.0806 1466.9 1
118.0652 7711.3 9
119.073 5294.3 6
120.0808 23883.3 27
121.0886 5649.5 6
122.0964 2474 2
124.0755 1955.5 2
136.0757 3554.1 4
138.0912 2973.8 3
139.0991 13424.1 15
148.112 1631.5 1
154.0861 3402.1 3
156.1017 2955.6 3
174.1279 1536.5 1
178.0861 1348.4 1
190.1228 6775.5 7
192.1024 2430.6 2
200.1434 2613.3 3
218.1539 4982.2 5
232.1332 1284.3 1
236.1278 1705.1 1
254.1378 3320.6 3
260.1285 5404.8 6
262.1439 4183.4 4
268.1546 6166.5 7
274.1433 2070.4 2
278.1392 2692.1 3
280.1546 8276.9 9
296.1492 852371 999
306.1335 4554.7 5
308.15 3681.9 4
324.1441 57473.6 67
340.1754 9085.4 10
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