ACCESSION: MSBNK-NaToxAq-NA000739
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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 169
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 1.668 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$SPLASH: splash10-0002-0090000000-71e73712973eef50c51d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0653 C7H8N+ 1 106.0651 1.55
118.0651 C8H8N+ 1 118.0651 0.04
119.073 C8H9N+ 1 119.073 0.24
120.0808 C8H10N+ 1 120.0808 0.43
121.0887 C8H11N+ 1 121.0886 0.69
122.0962 C8H12N+ 1 122.0964 -1.78
124.0758 C7H10NO+ 1 124.0757 1.06
136.0761 C8H10NO+ 1 136.0757 2.75
138.0916 C8H12NO+ 1 138.0913 1.58
139.0992 C8H13NO+ 1 139.0992 0.36
154.0863 C8H12NO2+ 1 154.0863 0.21
156.1019 C8H14NO2+ 1 156.1019 -0.12
178.0864 C10H12NO2+ 1 178.0863 0.9
190.1228 C12H16NO+ 1 190.1226 0.99
200.1435 C14H18N+ 1 200.1434 0.52
218.1539 C14H20NO+ 1 218.1539 -0.08
232.1332 C14H18NO2+ 1 232.1332 0
236.1291 C13H18NO3+ 1 236.1281 4.04
254.1388 C13H20NO4+ 1 254.1387 0.4
260.1284 C15H18NO3+ 1 260.1281 1.01
262.1439 C15H20NO3+ 1 262.1438 0.56
268.154 C14H22NO4+ 1 268.1543 -1.08
278.1391 C15H20NO4+ 1 278.1387 1.5
280.1542 C15H22NO4+ 1 280.1543 -0.33
296.1493 C15H22NO5+ 1 296.1492 0.28
306.1334 C16H20NO5+ 1 306.1336 -0.64
308.1484 C16H22NO5+ 1 308.1492 -2.67
324.1443 C16H22NO6+ 1 324.1442 0.43
340.1756 C17H26NO6+ 1 340.1755 0.27
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
106.0653 1389.1 1
118.0651 9933.6 10
119.073 4723.5 5
120.0808 27316.5 30
121.0887 7820.9 8
122.0962 3677 4
124.0758 1645.6 1
136.0761 2706.2 2
138.0916 3035.8 3
139.0992 13884.6 15
154.0863 1844 2
156.1019 3290.6 3
178.0864 2190.3 2
190.1228 9604.8 10
200.1435 2124.4 2
218.1539 5443 6
232.1332 2108.6 2
236.1291 1218.4 1
254.1388 2774.8 3
260.1284 6180.6 6
262.1439 4552.5 5
268.154 6622 7
278.1391 4335.1 4
280.1542 10828 11
296.1493 904367.4 999
306.1334 6066.5 6
308.1484 4155.2 4
324.1443 60554.1 66
340.1756 9441.8 10
//