ACCESSION: MSBNK-NaToxAq-NA002670
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$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: splash10-00di-1922000000-6a65b581e17d8bb13cc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.98
79.0543 C6H7+ 1 79.0542 1.48
80.0495 C5H6N+ 1 80.0495 0.82
91.0544 C7H7+ 1 91.0542 1.82
93.0698 C7H9+ 1 93.0699 -0.3
94.0651 C6H8N+ 1 94.0651 -0.03
95.0854 C7H11+ 1 95.0855 -1.44
97.0647 C6H9O+ 1 97.0648 -1.19
105.07 C8H9+ 1 105.0699 1.31
108.0807 C7H10N+ 1 108.0808 -0.38
113.0598 C6H9O2+ 1 113.0597 0.58
115.0754 C6H11O2+ 1 115.0754 0.79
120.0808 C8H10N+ 1 120.0808 0.27
121.0889 C8H11N+ 1 121.0886 2.22
122.0964 C8H12N+ 1 122.0964 0.02
123.1043 C8H13N+ 1 123.1043 0.14
136.0763 C8H10NO+ 1 136.0757 4.57
137.0957 C9H13O+ 1 137.0961 -3.05
138.0913 C8H12NO+ 1 138.0913 -0.25
140.1071 C8H14NO+ 1 140.107 1.05
147.0803 C10H11O+ 1 147.0804 -1.28
155.1067 C9H15O2+ 1 155.1067 0.25
162.0914 C10H12NO+ 1 162.0913 0.34
165.091 C10H13O2+ 1 165.091 0
183.1017 C10H15O3+ 1 183.1016 0.74
200.1432 C14H18N+ 1 200.1434 -0.98
218.1535 C14H20NO+ 1 218.1539 -2.06
234.1487 C14H20NO2+ 1 234.1489 -0.68
262.1436 C15H20NO3+ 1 262.1438 -0.63
264.1593 C15H22NO3+ 1 264.1594 -0.6
280.1544 C15H22NO4+ 1 280.1543 0.16
308.1496 C16H22NO5+ 1 308.1492 0.98
324.1811 C17H26NO5+ 1 324.1805 1.71
352.1755 C18H26NO6+ 1 352.1755 0.12
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
70.0651 3586.7 92
79.0543 2345.8 60
80.0495 7584.2 195
91.0544 1670.5 42
93.0698 4597.5 118
94.0651 6887.8 177
95.0854 1212.4 31
97.0647 984.9 25
105.07 3521.9 90
108.0807 3241.9 83
113.0598 3850.2 99
115.0754 2125.8 54
120.0808 38851.5 999
121.0889 1159.8 29
122.0964 27705.4 712
123.1043 19972.7 513
136.0763 1589.5 40
137.0957 1240.2 31
138.0913 7379.2 189
140.1071 6063.7 155
147.0803 1276.8 32
155.1067 28395.9 730
162.0914 5419.3 139
165.091 1784 45
183.1017 4237.3 108
200.1432 1647.3 42
218.1535 1415.2 36
234.1487 7184.4 184
262.1436 8787.8 225
264.1593 3285.4 84
280.1544 16909.8 434
308.1496 6942.2 178
324.1811 2075.3 53
352.1755 30005.9 771
//
