ACCESSION: MSBNK-NaToxAq-NA003506
RECORD_TITLE: Seneciphylline N-oxide; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0006-9800000000-d0656ce750de14195237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.13
66.0464 C5H6+ 1 66.0464 -0.6
67.0417 C4H5N+ 1 67.0417 0.48
67.0543 C5H7+ 1 67.0542 0.44
68.0494 C4H6N+ 1 68.0495 -1.54
77.0386 C6H5+ 1 77.0386 -0.28
78.0341 C5H4N+ 1 78.0338 3.05
79.0543 C6H7+ 1 79.0542 0.91
80.0495 C5H6N+ 1 80.0495 0.7
81.0574 C5H7N+ 1 81.0573 0.64
81.0699 C6H9+ 1 81.0699 -0.06
82.0652 C5H8N+ 1 82.0651 0.39
84.0446 C4H6NO+ 1 84.0444 2.09
91.0543 C7H7+ 1 91.0542 0.38
92.0495 C6H6N+ 1 92.0495 0.22
93.0574 C6H7N+ 1 93.0573 0.61
94.0652 C6H8N+ 1 94.0651 0.27
95.073 C6H9N+ 1 95.073 0.5
95.0855 C7H11+ 1 95.0855 -0.49
96.0445 C5H6NO+ 1 96.0444 0.91
96.081 C6H10N+ 1 96.0808 2.09
98.06 C5H8NO+ 1 98.06 -0.56
103.0544 C8H7+ 1 103.0542 1.6
105.07 C8H9+ 1 105.0699 1.29
106.0652 C7H8N+ 1 106.0651 0.37
107.049 C7H7O+ 1 107.0491 -1.57
107.0731 C7H9N+ 1 107.073 0.95
108.0444 C6H6NO+ 1 108.0444 -0.17
108.0808 C7H10N+ 1 108.0808 0.45
109.0649 C7H9O+ 1 109.0648 0.58
109.0887 C7H11N+ 1 109.0886 0.53
110.06 C6H8NO+ 1 110.06 0.05
117.0573 C8H7N+ 1 117.0573 -0.04
118.0652 C8H8N+ 1 118.0651 0.55
119.073 C8H9N+ 1 119.073 0.42
120.0808 C8H10N+ 1 120.0808 0.37
122.0963 C8H12N+ 1 122.0964 -1.12
132.0807 C9H10N+ 1 132.0808 -0.82
136.0757 C8H10NO+ 1 136.0757 0.29
138.0913 C8H12NO+ 1 138.0913 0.06
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
65.0383 1359.1 9
66.0464 1881.1 13
67.0417 4412.2 32
67.0543 7532.6 54
68.0494 1568.3 11
77.0386 3165.3 22
78.0341 1114 8
79.0543 10181.9 73
80.0495 31250.8 226
81.0574 3826.8 27
81.0699 6097.3 44
82.0652 2878.9 20
84.0446 2642.3 19
91.0543 15273.6 110
92.0495 8021.2 58
93.0574 48880.4 354
94.0652 137571.9 999
95.073 9089 66
95.0855 3076.4 22
96.0445 1456.9 10
96.081 1994.4 14
98.06 1178.5 8
103.0544 3137.8 22
105.07 6685.5 48
106.0652 20876.5 151
107.049 3085.8 22
107.0731 2799 20
108.0444 1493.1 10
108.0808 21108.7 153
109.0649 7680.4 55
109.0887 1637.1 11
110.06 2622.6 19
117.0573 8081.5 58
118.0652 60929.8 442
119.073 17623.9 127
120.0808 82122.3 596
122.0963 1851.7 13
132.0807 1776.6 12
136.0757 40159.9 291
138.0913 2528.3 18
//
