ACCESSION: MSBNK-NaToxAq-NA000535
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 125
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 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$CHROMATOGRAPHY: RETENTION_TIME 1.289 min
AC$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: splash10-00di-3900000000-825b1e1368c4c7d88a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -2.16
79.0543 C6H7+ 1 79.0542 0.51
80.0494 C5H6N+ 1 80.0495 -0.42
93.0699 C7H9+ 1 93.0699 -0.08
94.0651 C6H8N+ 1 94.0651 0.08
96.0809 C6H10N+ 1 96.0808 1.03
97.0646 C6H9O+ 1 97.0648 -1.88
105.0698 C8H9+ 1 105.0699 -0.99
107.0732 C7H9N+ 1 107.073 1.93
108.081 C7H10N+ 1 108.0808 1.83
110.096 C7H12N+ 1 110.0964 -3.67
113.0598 C6H9O2+ 1 113.0597 0.76
115.0755 C6H11O2+ 1 115.0754 1.1
120.0808 C8H10N+ 1 120.0808 0.15
121.0888 C8H11N+ 1 121.0886 1.74
122.0964 C8H12N+ 1 122.0964 -0.39
123.1043 C8H13N+ 1 123.1043 0.09
137.0957 C9H13O+ 1 137.0961 -2.8
138.0914 C8H12NO+ 1 138.0913 0.76
140.1071 C8H14NO+ 1 140.107 0.73
155.1067 C9H15O2+ 1 155.1067 0.11
162.0911 C10H12NO+ 1 162.0913 -1.21
234.1481 C14H20NO2+ 1 234.1489 -3.16
262.1439 C15H20NO3+ 1 262.1438 0.46
280.1542 C15H22NO4+ 1 280.1543 -0.58
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
70.065 5711.1 219
79.0543 3461.2 133
80.0494 6718.9 258
93.0699 5934.8 228
94.0651 8006.1 307
96.0809 1592 61
97.0646 1673.2 64
105.0698 4311.6 165
107.0732 1699.1 65
108.081 3556 136
110.096 963.9 37
113.0598 4205.1 161
115.0755 1377.4 52
120.0808 25987.4 999
121.0888 1695.4 65
122.0964 16751.8 643
123.1043 9956 382
137.0957 1900.6 73
138.0914 3543.8 136
140.1071 4032.5 155
155.1067 15249.7 586
162.0911 3508.4 134
234.1481 2872 110
262.1439 2057.9 79
280.1542 2834.1 108
//
