ACCESSION: MSBNK-NaToxAq-NA000583
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 55%; 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 135
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.310 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1753
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: splash10-00di-2910000000-2b812bbb1fa1a4ba193d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.67
79.0544 C6H7+ 1 79.0542 1.8
80.0495 C5H6N+ 1 80.0495 0.17
91.0541 C7H7+ 1 91.0542 -1.26
93.0698 C7H9+ 1 93.0699 -0.58
94.0652 C6H8N+ 1 94.0651 0.86
96.0807 C6H10N+ 1 96.0808 -0.55
105.07 C8H9+ 1 105.0699 0.93
107.0725 C7H9N+ 1 107.073 -4.49
108.0806 C7H10N+ 1 108.0808 -1.93
110.0961 C7H12N+ 1 110.0964 -2.67
113.0598 C6H9O2+ 1 113.0597 1.17
120.0808 C8H10N+ 1 120.0808 0.3
121.0884 C8H11N+ 1 121.0886 -1.26
122.0964 C8H12N+ 1 122.0964 0.01
123.1043 C8H13N+ 1 123.1043 0.38
138.0912 C8H12NO+ 1 138.0913 -1.04
140.1069 C8H14NO+ 1 140.107 -0.54
144.0812 C10H10N+ 1 144.0808 2.81
146.0966 C10H12N+ 1 146.0964 0.95
148.0758 C9H10NO+ 1 148.0757 0.86
149.0963 C10H13O+ 1 149.0961 1.54
155.1066 C9H15O2+ 1 155.1067 -0.05
162.0914 C10H12NO+ 1 162.0913 0.51
165.0911 C10H13O2+ 1 165.091 0.54
216.1375 C14H18NO+ 1 216.1383 -3.61
234.1488 C14H20NO2+ 1 234.1489 -0.15
262.143 C15H20NO3+ 1 262.1438 -2.82
264.1591 C15H22NO3+ 1 264.1594 -1.27
280.1541 C15H22NO4+ 1 280.1543 -0.93
308.1496 C16H22NO5+ 1 308.1492 1.12
324.1795 C17H26NO5+ 1 324.1805 -3.21
352.1767 C18H26NO6+ 1 352.1755 3.38
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
70.0651 4557.4 160
79.0544 3163.3 111
80.0495 7703.6 271
91.0541 1809.2 63
93.0698 4530.3 159
94.0652 6820.1 240
96.0807 1353 47
105.07 1785.7 62
107.0725 1484.7 52
108.0806 3465.4 121
110.0961 1099.1 38
113.0598 3187.9 112
120.0808 28379.6 999
121.0884 1846.7 65
122.0964 22623.7 796
123.1043 14808.9 521
138.0912 4512.7 158
140.1069 4800.5 168
144.0812 925.8 32
146.0966 1213.1 42
148.0758 1114.5 39
149.0963 1241 43
155.1066 18758.6 660
162.0914 5953.9 209
165.0911 1566.8 55
216.1375 1150.7 40
234.1488 4358.7 153
262.143 3209.6 112
264.1591 1852.6 65
280.1541 8060.9 283
308.1496 1834.6 64
324.1795 1601.5 56
352.1767 4400.5 154
//
