ACCESSION: MSBNK-NaToxAq-NA003432
RECORD_TITLE: Jacobine N-oxide; 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 2257
CH$NAME: Jacobine N-oxide
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-4,2`-oxirane]-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO7
CH$EXACT_MASS: 367.1631
CH$SMILES: C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]
CH$IUPAC: InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1
CH$LINK: CHEBI
136451
CH$LINK: PUBCHEM
CID:132282048
CH$LINK: INCHIKEY
NKRQJWQYBNTAEV-SAJQNFQWSA-N
CH$LINK: CHEMSPIDER
76962848
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.286 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$FOCUSED_ION: PRECURSOR_M/Z 368.1704
MS$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: splash10-006x-8900000000-499b8126335bfcdbde16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.37
67.0415 C4H5N+ 1 67.0417 -1.9
67.0542 C5H7+ 1 67.0542 0.1
68.0494 C4H6N+ 1 68.0495 -0.53
77.0386 C6H5+ 1 77.0386 0.41
79.0543 C6H7+ 1 79.0542 0.91
80.0495 C5H6N+ 1 80.0495 0.89
81.0572 C5H7N+ 1 81.0573 -0.96
82.0653 C5H8N+ 1 82.0651 2.06
83.0492 C5H7O+ 1 83.0491 0.85
86.06 C4H8NO+ 1 86.06 -1.02
91.0543 C7H7+ 1 91.0542 0.63
92.0496 C6H6N+ 1 92.0495 0.88
93.0574 C6H7N+ 1 93.0573 0.86
93.0698 C7H9+ 1 93.0699 -0.49
94.0652 C6H8N+ 1 94.0651 0.51
95.0491 C6H7O+ 1 95.0491 -0.56
95.0729 C6H9N+ 1 95.073 -0.06
96.0445 C5H6NO+ 1 96.0444 0.67
96.0812 C6H10N+ 1 96.0808 4.79
103.0542 C8H7+ 1 103.0542 -0.62
106.0652 C7H8N+ 1 106.0651 0.52
107.073 C7H9N+ 1 107.073 0.59
108.0809 C7H10N+ 1 108.0808 1.23
110.0601 C6H8NO+ 1 110.06 0.33
113.0602 C6H9O2+ 1 113.0597 3.98
117.0571 C8H7N+ 1 117.0573 -1.41
118.0652 C8H8N+ 1 118.0651 0.68
119.073 C8H9N+ 1 119.073 0.68
120.0809 C8H10N+ 1 120.0808 0.69
122.0966 C8H12N+ 1 122.0964 1.82
132.081 C9H10N+ 1 132.0808 2.07
134.0596 C8H8NO+ 1 134.06 -3.24
134.0961 C9H12N+ 1 134.0964 -2.17
136.076 C8H10NO+ 1 136.0757 2.42
138.0915 C8H12NO+ 1 138.0913 1.05
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0384 1400.3 19
67.0415 1583.3 21
67.0542 4573.6 63
68.0494 1736.9 24
77.0386 9947.4 137
79.0543 8080.5 111
80.0495 15530 214
81.0572 1717.7 23
82.0653 1767 24
83.0492 1254 17
86.06 1502.3 20
91.0543 17699.3 244
92.0496 5775.6 79
93.0574 21441.1 296
93.0698 3142.8 43
94.0652 35737.8 493
95.0491 3437.9 47
95.0729 2775.5 38
96.0445 1206.9 16
96.0812 1199.9 16
103.0542 1882.6 26
106.0652 14576.3 201
107.073 1910.6 26
108.0809 7937.9 109
110.0601 2843 39
113.0602 1144.5 15
117.0571 2800.7 38
118.0652 24086.2 332
119.073 8270.7 114
120.0809 72296.5 999
122.0966 3306.4 45
132.081 1183.6 16
134.0596 1381.9 19
134.0961 1321.7 18
136.076 2695.2 37
138.0915 1463.1 20
//
