ACCESSION: MSBNK-NaToxAq-NA002668
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2254
CH$NAME: Jacobine
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]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]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
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 40% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.045 min
AC$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$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0udi-0539000000-16e36801e97df8986627
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.11
79.0543 C6H7+ 1 79.0542 1.38
80.0495 C5H6N+ 1 80.0495 0.16
93.0699 C7H9+ 1 93.0699 0.43
94.0651 C6H8N+ 1 94.0651 0.21
97.0649 C6H9O+ 1 97.0648 1.49
105.07 C8H9+ 1 105.0699 1.16
108.0808 C7H10N+ 1 108.0808 0.61
113.0599 C6H9O2+ 1 113.0597 1.39
115.0755 C6H11O2+ 1 115.0754 0.85
120.0808 C8H10N+ 1 120.0808 0.39
122.0964 C8H12N+ 1 122.0964 0.08
123.1043 C8H13N+ 1 123.1043 0.08
136.0763 C8H10NO+ 1 136.0757 4.12
138.0914 C8H12NO+ 1 138.0913 0.19
140.107 C8H14NO+ 1 140.107 0.29
146.0966 C10H12N+ 1 146.0964 0.88
155.1067 C9H15O2+ 1 155.1067 0.45
162.0915 C10H12NO+ 1 162.0913 0.72
165.0911 C10H13O2+ 1 165.091 0.74
183.1016 C10H15O3+ 1 183.1016 0.16
200.1431 C14H18N+ 1 200.1434 -1.51
216.1391 C14H18NO+ 1 216.1383 3.78
218.1535 C14H20NO+ 1 218.1539 -2.2
234.1491 C14H20NO2+ 1 234.1489 1.08
236.1647 C14H22NO2+ 1 236.1645 1.01
262.1439 C15H20NO3+ 1 262.1438 0.53
264.1596 C15H22NO3+ 1 264.1594 0.78
280.1545 C15H22NO4+ 1 280.1543 0.48
308.1495 C16H22NO5+ 1 308.1492 0.88
324.1806 C17H26NO5+ 1 324.1805 0.11
352.1756 C18H26NO6+ 1 352.1755 0.38
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
70.0651 2973.9 11
79.0543 1317.1 5
80.0495 11088.4 42
93.0699 2639.1 10
94.0651 4958.6 19
97.0649 1589.9 6
105.07 1460.3 5
108.0808 1556.6 5
113.0599 1872.4 7
115.0755 3283.8 12
120.0808 47591.5 183
122.0964 28916.8 111
123.1043 30088.7 115
136.0763 1444.8 5
138.0914 5239.9 20
140.107 6531.7 25
146.0966 1641.1 6
155.1067 26289 101
162.0915 6192.1 23
165.0911 2642.4 10
183.1016 3503.3 13
200.1431 2039.6 7
216.1391 2626.4 10
218.1535 2471.6 9
234.1491 9303 35
236.1647 1110.2 4
262.1439 23846.1 91
264.1596 7348.1 28
280.1545 57878.5 222
308.1495 29610.4 113
324.1806 3547.5 13
352.1756 259642.6 999
//
