ACCESSION: MSBNK-NaToxAq-NA003508
RECORD_TITLE: Seneciphylline 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 2279
CH$NAME: Seneciphylline N-oxide
CH$NAME: (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO6
CH$EXACT_MASS: 349.1525
CH$SMILES: C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
CH$IUPAC: InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
CH$LINK: CAS
38710-26-8
CH$LINK: CHEBI
136427
CH$LINK: PUBCHEM
CID:6442619
CH$LINK: INCHIKEY
COHUFMBRBUPZPA-HPHFTHPTSA-N
CH$LINK: CHEMSPIDER
29304933
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 2.982 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1597
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1598
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$SPLASH: splash10-0006-9600000000-df6f1f54898541ec0557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.2
66.0464 C5H6+ 1 66.0464 -0.13
67.0417 C4H5N+ 1 67.0417 0.48
67.0542 C5H7+ 1 67.0542 -0.24
68.0495 C4H6N+ 1 68.0495 0.37
77.0386 C6H5+ 1 77.0386 -0.08
78.0338 C5H4N+ 1 78.0338 -0.47
79.0543 C6H7+ 1 79.0542 0.91
80.0495 C5H6N+ 1 80.0495 0.6
81.0573 C5H7N+ 1 81.0573 -0.49
81.0699 C6H9+ 1 81.0699 0.79
82.0651 C5H8N+ 1 82.0651 0.11
84.0446 C4H6NO+ 1 84.0444 2
91.0543 C7H7+ 1 91.0542 0.47
92.0495 C6H6N+ 1 92.0495 0.3
93.0574 C6H7N+ 1 93.0573 0.61
94.0652 C6H8N+ 1 94.0651 0.35
95.0729 C6H9N+ 1 95.073 -0.06
95.0858 C7H11+ 1 95.0855 2.56
96.0443 C5H6NO+ 1 96.0444 -0.52
96.0807 C6H10N+ 1 96.0808 -1.16
103.0544 C8H7+ 1 103.0542 1.37
105.07 C8H9+ 1 105.0699 1
106.0651 C7H8N+ 1 106.0651 0.23
107.0494 C7H7O+ 1 107.0491 2.35
108.0442 C6H6NO+ 1 108.0444 -1.44
108.0808 C7H10N+ 1 108.0808 0.59
109.0649 C7H9O+ 1 109.0648 1
110.06 C6H8NO+ 1 110.06 -0.43
117.0573 C8H7N+ 1 117.0573 -0.04
118.0652 C8H8N+ 1 118.0651 0.48
119.073 C8H9N+ 1 119.073 0.74
120.0808 C8H10N+ 1 120.0808 0.49
132.0811 C9H10N+ 1 132.0808 2.18
136.0757 C8H10NO+ 1 136.0757 0.29
158.0958 C11H12N+ 1 158.0964 -4.02
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0385 2596.1 25
66.0464 3404.7 33
67.0417 3557.3 35
67.0542 7478.5 74
68.0495 1354 13
77.0386 4193.2 41
78.0338 2086 20
79.0543 10486.1 104
80.0495 36925.7 368
81.0573 2613.7 26
81.0699 4867.7 48
82.0651 1591.2 15
84.0446 1538.5 15
91.0543 14704.4 146
92.0495 10088.9 100
93.0574 39689.6 395
94.0652 100195.7 999
95.0729 3451 34
95.0858 1353.3 13
96.0443 2188.6 21
96.0807 1615.8 16
103.0544 2369.7 23
105.07 5209.6 51
106.0651 13598 135
107.0494 2751.4 27
108.0442 1826.7 18
108.0808 15065.6 150
109.0649 3957 39
110.06 3508.7 34
117.0573 8571.1 85
118.0652 49925.6 497
119.073 8843.1 88
120.0808 51943.5 517
132.0811 2195.6 21
136.0757 24155.2 240
158.0958 1121.6 11
//
