ACCESSION: MSBNK-NaToxAq-NA000678
RECORD_TITLE: Jacobine; 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 155
CH$NAME: Jacobine
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-4,2`-oxirane]-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
CH$LINK: CAS
471-14-7
CH$LINK: CHEBI
6080
CH$LINK: KEGG
C10339
CH$LINK: PUBCHEM
CID:442741
CH$LINK: INCHIKEY
IAPHXJRHXBQDQJ-WKMWQDDRSA-N
CH$LINK: CHEMSPIDER
391085
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 1.303 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755
MS$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: splash10-0a59-0396000000-260ab624bc9a18e76608
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.081 C7H10N+ 1 108.0808 2.35
115.0754 C6H11O2+ 1 115.0754 0.56
120.0808 C8H10N+ 1 120.0808 0.17
122.0964 C8H12N+ 1 122.0964 0.01
123.1043 C8H13N+ 1 123.1043 0.19
138.0914 C8H12NO+ 1 138.0913 0.68
140.107 C8H14NO+ 1 140.107 -0.05
146.0965 C10H12N+ 1 146.0964 0.77
148.0757 C9H10NO+ 1 148.0757 0.06
155.1067 C9H15O2+ 1 155.1067 0
162.0913 C10H12NO+ 1 162.0913 -0.19
173.1202 C12H15N+ 1 173.1199 1.91
174.1276 C12H16N+ 1 174.1277 -0.9
190.0858 C11H12NO2+ 1 190.0863 -2.15
200.1433 C14H18N+ 1 200.1434 -0.15
201.1119 C10H17O4+ 1 201.1121 -1.19
204.1383 C13H18NO+ 1 204.1383 0.05
211.0964 C11H15O4+ 1 211.0965 -0.2
216.1383 C14H18NO+ 1 216.1383 -0.17
218.1538 C14H20NO+ 1 218.1539 -0.8
234.1488 C14H20NO2+ 1 234.1489 -0.05
244.1332 C15H18NO2+ 1 244.1332 0.07
250.1428 C14H20NO3+ 1 250.1438 -3.89
262.1437 C15H20NO3+ 1 262.1438 -0.13
264.1593 C15H22NO3+ 1 264.1594 -0.58
280.1543 C15H22NO4+ 1 280.1543 -0.27
290.1377 C16H20NO4+ 1 290.1387 -3.42
306.1697 C17H24NO4+ 1 306.17 -0.97
308.1493 C16H22NO5+ 1 308.1492 0.18
324.1804 C17H26NO5+ 1 324.1805 -0.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
108.081 1328.1 3
115.0754 2967.4 8
120.0808 40312.6 121
122.0964 15102.4 45
123.1043 18152.4 54
138.0914 2712.7 8
140.107 4370.2 13
146.0965 3826.5 11
148.0757 3081.5 9
155.1067 55656.2 167
162.0913 16824.3 50
173.1202 1591 4
174.1276 4014 12
190.0858 2867.3 8
200.1433 18754.6 56
201.1119 2339.9 7
204.1383 17974.3 54
211.0964 5173.6 15
216.1383 15841.5 47
218.1538 15951.7 47
234.1488 28050.6 84
244.1332 7759.5 23
250.1428 2433.7 7
262.1437 121367.3 364
264.1593 21541.3 64
280.1543 254007.4 763
290.1377 5028.9 15
306.1697 4384.5 13
308.1493 332204.8 999
324.1804 14789.9 44
//
