ACCESSION: MSBNK-NaToxAq-NA000604
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-3d1608c65df6f91aa8fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0653 C7H8N+ 1 106.0651 1.99
108.081 C7H10N+ 1 108.0808 2.52
118.0651 C8H8N+ 1 118.0651 0.15
119.073 C8H9N+ 1 119.073 0.74
120.0808 C8H10N+ 1 120.0808 -0.21
121.0887 C8H11N+ 1 121.0886 0.5
122.0963 C8H12N+ 1 122.0964 -1.12
124.0755 C7H10NO+ 1 124.0757 -1.66
136.0755 C8H10NO+ 1 136.0757 -1.55
138.0911 C8H12NO+ 1 138.0913 -1.92
139.0992 C8H13NO+ 1 139.0992 0.14
148.1122 C10H14N+ 1 148.1121 1.01
154.0865 C8H12NO2+ 1 154.0863 1.28
156.1021 C8H14NO2+ 1 156.1019 1.23
178.086 C10H12NO2+ 1 178.0863 -1.56
190.1226 C12H16NO+ 1 190.1226 -0.14
192.102 C11H14NO2+ 1 192.1019 0.38
200.1431 C14H18N+ 1 200.1434 -1.16
218.154 C14H20NO+ 1 218.1539 0.34
232.134 C14H18NO2+ 1 232.1332 3.52
236.1274 C13H18NO3+ 1 236.1281 -2.95
254.1385 C13H20NO4+ 1 254.1387 -0.87
260.1279 C15H18NO3+ 1 260.1281 -0.74
262.1434 C15H20NO3+ 1 262.1438 -1.42
268.1542 C14H22NO4+ 1 268.1543 -0.62
274.1441 C16H20NO3+ 1 274.1438 1.31
278.1395 C15H20NO4+ 1 278.1387 2.88
280.1544 C15H22NO4+ 1 280.1543 0.27
296.1493 C15H22NO5+ 1 296.1492 0.02
306.1338 C16H20NO5+ 1 306.1336 0.81
308.1484 C16H22NO5+ 1 308.1492 -2.64
324.1441 C16H22NO6+ 1 324.1442 -0.08
340.1751 C17H26NO6+ 1 340.1755 -1.01
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
106.0653 1562.4 1
108.081 1953.7 2
118.0651 9680 11
119.073 4899.3 5
120.0808 23914.7 27
121.0887 5640.1 6
122.0963 2209.4 2
124.0755 1547.7 1
136.0755 2144.2 2
138.0911 2930.3 3
139.0992 14255.3 16
148.1122 1807 2
154.0865 2377 2
156.1021 1946.8 2
178.086 1814.4 2
190.1226 7787.9 8
192.102 1560 1
200.1431 2044.1 2
218.154 6871.8 7
232.134 1430.5 1
236.1274 1372.4 1
254.1385 3456.8 3
260.1279 5169.6 5
262.1434 4285.8 4
268.1542 5875.7 6
274.1441 2903.5 3
278.1395 2932.7 3
280.1544 9806.8 11
296.1493 876100.1 999
306.1338 5218.4 5
308.1484 1685.4 1
324.1441 64624.6 73
340.1751 10300.7 11
//
