ACCESSION: MSBNK-NaToxAq-NA000723
RECORD_TITLE: Jacobine; 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 165
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 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$CHROMATOGRAPHY: RETENTION_TIME 1.299 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1754
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: splash10-0a59-0396000000-3e50204754f93a1724f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0755 C6H11O2+ 1 115.0754 1.16
118.0652 C8H8N+ 1 118.0651 1.01
120.0808 C8H10N+ 1 120.0808 0.24
122.0964 C8H12N+ 1 122.0964 0.03
123.1042 C8H13N+ 1 123.1043 -0.07
134.0961 C9H12N+ 1 134.0964 -2.49
138.0912 C8H12NO+ 1 138.0913 -0.85
140.1071 C8H14NO+ 1 140.107 0.78
146.0965 C10H12N+ 1 146.0964 0.36
148.0757 C9H10NO+ 1 148.0757 0.27
148.1123 C10H14N+ 1 148.1121 1.66
155.1067 C9H15O2+ 1 155.1067 0.57
162.0913 C10H12NO+ 1 162.0913 0.02
174.1278 C12H16N+ 1 174.1277 0.59
190.0862 C11H12NO2+ 1 190.0863 -0.09
200.1434 C14H18N+ 1 200.1434 0.37
204.1383 C13H18NO+ 1 204.1383 -0.12
211.0964 C11H15O4+ 1 211.0965 -0.31
216.1383 C14H18NO+ 1 216.1383 0.2
218.154 C14H20NO+ 1 218.1539 0.13
234.1488 C14H20NO2+ 1 234.1489 -0.13
244.1331 C15H18NO2+ 1 244.1332 -0.41
250.1443 C14H20NO3+ 1 250.1438 2.12
262.1438 C15H20NO3+ 1 262.1438 0.09
264.1593 C15H22NO3+ 1 264.1594 -0.35
280.1543 C15H22NO4+ 1 280.1543 -0.12
290.1388 C16H20NO4+ 1 290.1387 0.45
292.1536 C16H22NO4+ 1 292.1543 -2.44
306.1708 C17H24NO4+ 1 306.17 2.72
308.1494 C16H22NO5+ 1 308.1492 0.4
324.1805 C17H26NO5+ 1 324.1805 -0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
115.0755 3742.2 12
118.0652 1460.3 4
120.0808 36302.7 119
122.0964 15331.8 50
123.1042 16801.1 55
134.0961 1296.6 4
138.0912 2968.8 9
140.1071 3508.1 11
146.0965 3042.7 10
148.0757 2514.7 8
148.1123 1693.3 5
155.1067 58489.3 192
162.0913 16082.7 52
174.1278 3675.9 12
190.0862 2951.2 9
200.1434 19747.3 65
204.1383 13692.8 45
211.0964 3358.3 11
216.1383 13255.9 43
218.154 14588.5 48
234.1488 26567.8 87
244.1331 5716.8 18
250.1443 2589.8 8
262.1438 115388.8 379
264.1593 20297.9 66
280.1543 221957.1 730
290.1388 4188.6 13
292.1536 1251.1 4
306.1708 3500.8 11
308.1494 303380.1 999
324.1805 14353.9 47
//
