ACCESSION: MSBNK-NaToxAq-NA003417
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
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 100% (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$CHROMATOGRAPHY: RETENTION_TIME 1.041 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
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: splash10-009x-9400000000-7eaec85ac834a4d4c8d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.92
68.0494 C4H6N+ 1 68.0495 -0.87
69.0336 C4H5O+ 1 69.0335 0.99
69.07 C5H9+ 1 69.0699 2.08
70.0651 C4H8N+ 1 70.0651 -0.74
77.0387 C6H5+ 1 77.0386 1.5
79.0543 C6H7+ 1 79.0542 0.91
80.0495 C5H6N+ 1 80.0495 0.51
81.0573 C5H7N+ 1 81.0573 0.17
81.0697 C6H9+ 1 81.0699 -2.5
82.0653 C5H8N+ 1 82.0651 2.62
91.0543 C7H7+ 1 91.0542 1.14
93.0573 C6H7N+ 1 93.0573 0.2
93.0698 C7H9+ 1 93.0699 -0.32
94.0652 C6H8N+ 1 94.0651 0.68
95.0493 C6H7O+ 1 95.0491 1.21
103.0543 C8H7+ 1 103.0542 0.34
105.07 C8H9+ 1 105.0699 0.71
106.0653 C7H8N+ 1 106.0651 1.67
107.073 C7H9N+ 1 107.073 0.59
108.0809 C7H10N+ 1 108.0808 0.95
110.0968 C7H12N+ 1 110.0964 3.37
118.0653 C8H8N+ 1 118.0651 1.52
120.0809 C8H10N+ 1 120.0808 1.07
122.0965 C8H12N+ 1 122.0964 0.88
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0542 4268.7 335
68.0494 2653.7 208
69.0336 1501.5 118
69.07 1597.5 125
70.0651 5427 427
77.0387 6884.2 541
79.0543 7930 624
80.0495 9342.8 735
81.0573 1816.6 142
81.0697 1387.8 109
82.0653 4327.4 340
91.0543 8498.2 668
93.0573 1107.4 87
93.0698 3626.3 285
94.0652 10891.5 857
95.0493 2180 171
103.0543 1956 153
105.07 2274.7 179
106.0653 3377.1 265
107.073 3290.9 258
108.0809 2864.4 225
110.0968 2327 183
118.0653 2430.9 191
120.0809 12693.5 999
122.0965 3245.3 255
//
