ACCESSION: MSBNK-NaToxAq-NA003433
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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-9800000000-35b4ae92161c5becf657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
66.0462 C5H6+ 1 66.0464 -2.56
67.0415 C4H5N+ 1 67.0417 -1.68
67.0542 C5H7+ 1 67.0542 -0.81
77.0386 C6H5+ 1 77.0386 0.51
79.0542 C6H7+ 1 79.0542 0.14
80.0495 C5H6N+ 1 80.0495 0.32
81.0575 C5H7N+ 1 81.0573 2.43
81.0699 C6H9+ 1 81.0699 0.6
82.0654 C5H8N+ 1 82.0651 2.8
91.0542 C7H7+ 1 91.0542 -0.12
92.0495 C6H6N+ 1 92.0495 0.71
93.0573 C6H7N+ 1 93.0573 0.53
93.0701 C7H9+ 1 93.0699 2.05
94.0651 C6H8N+ 1 94.0651 0.03
95.0495 C6H7O+ 1 95.0491 3.7
95.0731 C6H9N+ 1 95.073 1.15
96.0805 C6H10N+ 1 96.0808 -2.67
103.0544 C8H7+ 1 103.0542 1.3
105.057 C7H7N+ 1 105.0573 -2.97
106.0651 C7H8N+ 1 106.0651 -0.06
107.0731 C7H9N+ 1 107.073 0.95
108.0808 C7H10N+ 1 108.0808 -0.11
110.0601 C6H8NO+ 1 110.06 0.47
117.0573 C8H7N+ 1 117.0573 -0.04
118.0651 C8H8N+ 1 118.0651 -0.1
119.0729 C8H9N+ 1 119.073 -0.54
120.0808 C8H10N+ 1 120.0808 0.24
122.0965 C8H12N+ 1 122.0964 0.26
134.0971 C9H12N+ 1 134.0964 4.66
136.0754 C8H10NO+ 1 136.0757 -2.29
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0386 1380.8 24
66.0462 2590.5 46
67.0415 2120.6 37
67.0542 4119.9 73
77.0386 8133.7 144
79.0542 5584.9 99
80.0495 14355.8 255
81.0575 1606.9 28
81.0699 2359.8 41
82.0654 1898.4 33
91.0542 15442.4 274
92.0495 6502 115
93.0573 17589 312
93.0701 2176.2 38
94.0651 30811.7 547
95.0495 1627.9 28
95.0731 1948 34
96.0805 1371.6 24
103.0544 1324.1 23
105.057 1334.1 23
106.0651 8675.6 154
107.0731 1069.5 19
108.0808 4171.6 74
110.0601 2517.2 44
117.0573 3327.8 59
118.0651 22279.9 396
119.0729 5047.4 89
120.0808 56203.1 999
122.0965 2383.4 42
134.0971 1299.3 23
136.0754 2438.3 43
//
