ACCESSION: MSBNK-NaToxAq-NA003533
RECORD_TITLE: Retrorsine 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.074 min
AC$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: splash10-0006-9500000000-59a6e1d6991a3853f8f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.3
65.0386 C5H5+ 1 65.0386 1.03
66.0463 C5H6+ 1 66.0464 -0.94
67.0416 C4H5N+ 1 67.0417 -1.34
67.0542 C5H7+ 1 67.0542 -0.35
77.0385 C6H5+ 1 77.0386 -0.68
78.0341 C5H4N+ 1 78.0338 3.25
79.0542 C6H7+ 1 79.0542 -0.06
80.0495 C5H6N+ 1 80.0495 0.32
81.0335 C5H5O+ 1 81.0335 0.62
81.0572 C5H7N+ 1 81.0573 -0.87
81.0699 C6H9+ 1 81.0699 0.23
82.0654 C5H8N+ 1 82.0651 2.9
84.0444 C4H6NO+ 1 84.0444 0.28
91.0542 C7H7+ 1 91.0542 -0.29
92.0495 C6H6N+ 1 92.0495 -0.03
93.0573 C6H7N+ 1 93.0573 0.28
93.0698 C7H9+ 1 93.0699 -0.65
94.0651 C6H8N+ 1 94.0651 -0.05
95.0729 C6H9N+ 1 95.073 -0.22
95.0854 C7H11+ 1 95.0855 -1.29
96.0447 C5H6NO+ 1 96.0444 3.69
96.0808 C6H10N+ 1 96.0808 0.03
105.07 C8H9+ 1 105.0699 1
106.0652 C7H8N+ 1 106.0651 0.66
107.0729 C7H9N+ 1 107.073 -0.91
108.0808 C7H10N+ 1 108.0808 -0.18
110.06 C6H8NO+ 1 110.06 -0.29
117.0573 C8H7N+ 1 117.0573 -0.37
118.0651 C8H8N+ 1 118.0651 0.03
119.0729 C8H9N+ 1 119.073 -0.34
120.0808 C8H10N+ 1 120.0808 0.3
136.0757 C8H10NO+ 1 136.0757 0.06
138.092 C8H12NO+ 1 138.0913 4.81
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0385 1524.9 14
65.0386 1251.6 12
66.0463 3050.2 29
67.0416 2643.7 25
67.0542 6612.4 64
77.0385 2583.6 25
78.0341 1457.1 14
79.0542 6543.4 63
80.0495 27445.6 267
81.0335 1191.6 11
81.0572 2272.5 22
81.0699 6918.2 67
82.0654 976.7 9
84.0444 1417.9 13
91.0542 11081.2 108
92.0495 7256.3 70
93.0573 31729.5 309
93.0698 1941.8 18
94.0651 102341.6 999
95.0729 3787.6 36
95.0854 3045.4 29
96.0447 1798.9 17
96.0808 2723 26
105.07 2020 19
106.0652 10801 105
107.0729 1879.9 18
108.0808 14253.1 139
110.06 3123.2 30
117.0573 7182.2 70
118.0651 33660.7 328
119.0729 5176 50
120.0808 38000.5 370
136.0757 24960.2 243
138.092 1280.1 12
//
