ACCESSION: MSBNK-NaToxAq-NA002784
RECORD_TITLE: Retrorsine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
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 2284
CH$NAME: Retrorsine N-oxide
CH$NAME: Unii-51819grv4U
CH$NAME: (1R,4Z,6R,7S,14S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO7
CH$EXACT_MASS: 367.1631
CH$SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C
CH$IUPAC: InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19-/m1/s1
CH$LINK: PUBCHEM
CID:76972338
CH$LINK: INCHIKEY
IDIMIWQPUHURPV-BJODLBMNSA-N
CH$LINK: CHEMSPIDER
32697679
AC$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 35% (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$CHROMATOGRAPHY: RETENTION_TIME 2.062 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 368.1704
MS$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: splash10-014i-0109000000-bd91726d634f0e55797f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.87
93.0576 C6H7N+ 1 93.0573 2.84
94.0652 C6H8N+ 1 94.0651 0.94
95.073 C6H9N+ 1 95.073 0.6
106.0652 C7H8N+ 1 106.0651 0.47
118.0652 C8H8N+ 1 118.0651 0.78
119.0731 C8H9N+ 1 119.073 0.84
120.0808 C8H10N+ 1 120.0808 0.27
121.0887 C8H11N+ 1 121.0886 1.09
122.0968 C8H12N+ 1 122.0964 2.77
136.0758 C8H10NO+ 1 136.0757 0.87
137.0836 C8H11NO+ 1 137.0835 0.42
138.0914 C8H12NO+ 1 138.0913 0.74
154.0862 C8H12NO2+ 1 154.0863 -0.11
220.1335 C13H18NO2+ 1 220.1332 1.25
246.1493 C15H20NO2+ 1 246.1489 1.82
248.1653 C15H22NO2+ 1 248.1645 3.18
338.1611 C17H24NO6+ 1 338.1598 3.77
340.176 C17H26NO6+ 1 340.1755 1.52
368.1706 C18H26NO7+ 1 368.1704 0.72
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
81.0699 1608.2 2
93.0576 1241.1 2
94.0652 1789.9 2
95.073 5640.4 9
106.0652 2654 4
118.0652 20046.3 33
119.0731 16475.9 27
120.0808 12920.6 21
121.0887 14637.9 24
122.0968 1735.1 2
136.0758 9606.4 16
137.0836 2847.6 4
138.0914 7557.5 12
154.0862 8910.2 14
220.1335 12840 21
246.1493 6669.2 11
248.1653 2402.7 4
338.1611 3344.6 5
340.176 3429.3 5
368.1706 596778.8 999
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