ACCESSION: MSBNK-NaToxAq-NA002785
RECORD_TITLE: Retrorsine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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-0409000000-3735f229af0906752595
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 0.54
81.0698 C6H9+ 1 81.0699 -0.64
93.0574 C6H7N+ 1 93.0573 0.55
94.0651 C6H8N+ 1 94.0651 0.13
95.073 C6H9N+ 1 95.073 0.35
106.065 C7H8N+ 1 106.0651 -0.83
108.0809 C7H10N+ 1 108.0808 0.75
109.0881 C7H11N+ 1 109.0886 -4.85
112.0758 C6H10NO+ 1 112.0757 0.54
118.0652 C8H8N+ 1 118.0651 0.45
119.073 C8H9N+ 1 119.073 0.26
120.0808 C8H10N+ 1 120.0808 0.39
121.0887 C8H11N+ 1 121.0886 0.58
122.0966 C8H12N+ 1 122.0964 1.7
123.081 C8H11O+ 1 123.0804 4.47
136.0757 C8H10NO+ 1 136.0757 0.31
137.0836 C8H11NO+ 1 137.0835 0.75
138.0914 C8H12NO+ 1 138.0913 0.63
139.0756 C8H11O2+ 1 139.0754 1.43
139.0991 C8H13NO+ 1 139.0992 -0.25
151.0753 C9H11O2+ 1 151.0754 -0.31
152.1065 C9H14NO+ 1 152.107 -3.37
154.0864 C8H12NO2+ 1 154.0863 1.08
169.0861 C9H13O3+ 1 169.0859 0.97
178.123 C11H16NO+ 1 178.1226 2.26
218.1174 C13H16NO2+ 1 218.1176 -0.84
218.1548 C14H20NO+ 1 218.1539 4.02
220.1333 C13H18NO2+ 1 220.1332 0.34
246.149 C15H20NO2+ 1 246.1489 0.46
248.1646 C15H22NO2+ 1 248.1645 0.47
320.15 C17H22NO5+ 1 320.1492 2.27
338.16 C17H24NO6+ 1 338.1598 0.43
340.1758 C17H26NO6+ 1 340.1755 0.9
368.1705 C18H26NO7+ 1 368.1704 0.38
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
80.0495 1618.1 3
81.0698 4720 10
93.0574 4513 9
94.0651 7711.6 16
95.073 18269.9 39
106.065 3707.8 7
108.0809 4908.1 10
109.0881 1168.8 2
112.0758 2136 4
118.0652 46479 99
119.073 32720.3 70
120.0808 32083.3 68
121.0887 30449.3 65
122.0966 4953.6 10
123.081 2455.7 5
136.0757 28942.9 61
137.0836 7596.7 16
138.0914 20895 44
139.0756 1156.5 2
139.0991 1615.7 3
151.0753 3791.7 8
152.1065 1406.7 3
154.0864 16960.8 36
169.0861 3286 7
178.123 3120.3 6
218.1174 2311.9 4
218.1548 1900.1 4
220.1333 23878.6 51
246.149 11602.9 24
248.1646 4314.3 9
320.15 2755.6 5
338.16 3855.7 8
340.1758 9924 21
368.1705 466361 999
//
