ACCESSION: MSBNK-NaToxAq-NA000708
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 161
CH$NAME: Monocrotaline
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0^{13,16}]hexadec-10-ene-3,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H23NO6
CH$EXACT_MASS: 325.1525
CH$SMILES: C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
CH$IUPAC: InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
CH$LINK: CAS
315-22-0
CH$LINK: CHEBI
6980
CH$LINK: KEGG
C10350
CH$LINK: PUBCHEM
CID:9415
CH$LINK: INCHIKEY
QVCMHGGNRFRMAD-XFGHUUIASA-N
CH$LINK: CHEMSPIDER
9044
CH$LINK: COMPTOX
DTXSID9020902
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.950 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1599
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1598
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 2.11.0
PK$SPLASH: splash10-001r-0590000000-481a1c53f519df68f70c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0654 C6H8N+ 1 94.0651 2.43
106.065 C7H8N+ 1 106.0651 -0.97
110.0599 C6H8NO+ 1 110.06 -1.17
120.0808 C8H10N+ 1 120.0808 0.31
121.0886 C8H11N+ 1 121.0886 0
122.0964 C8H12N+ 1 122.0964 -0.29
123.1047 C8H13N+ 1 123.1043 3.28
136.0756 C8H10NO+ 1 136.0757 -0.72
138.0913 C8H12NO+ 1 138.0913 -0.62
139.0991 C8H13NO+ 1 139.0992 -0.41
140.1069 C8H14NO+ 1 140.107 -0.53
148.1119 C10H14N+ 1 148.1121 -1.12
164.107 C10H14NO+ 1 164.107 -0.18
180.1014 C10H14NO2+ 1 180.1019 -3.02
182.1174 C10H16NO2+ 1 182.1176 -0.74
184.0977 C9H14NO3+ 1 184.0968 4.86
192.1019 C11H14NO2+ 1 192.1019 0.07
194.1176 C11H16NO2+ 1 194.1176 0.08
195.1255 C11H17NO2+ 1 195.1254 0.55
208.0969 C11H14NO3+ 1 208.0968 0.62
210.1124 C11H16NO3+ 1 210.1125 -0.56
228.1229 C11H18NO4+ 1 228.123 -0.39
236.1274 C13H18NO3+ 1 236.1281 -2.88
237.1358 C13H19NO3+ 1 237.1359 -0.41
238.1436 C13H20NO3+ 1 238.1438 -0.61
252.1231 C13H18NO4+ 1 252.123 0.2
254.1387 C13H20NO4+ 1 254.1387 0.16
280.1542 C15H22NO4+ 1 280.1543 -0.33
298.1651 C15H24NO5+ 1 298.1649 0.72
308.1494 C16H22NO5+ 1 308.1492 0.4
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
94.0654 2196.5 9
106.065 3584.5 15
110.0599 2090.9 9
120.0808 52988.7 228
121.0886 30922.1 133
122.0964 21515.4 92
123.1047 1161.9 5
136.0756 3055.8 13
138.0913 7177.3 30
139.0991 1743 7
140.1069 2304 9
148.1119 4092.5 17
164.107 47591.1 205
180.1014 2430 10
182.1174 6885.9 29
184.0977 2488.8 10
192.1019 5363.6 23
194.1176 45064.5 194
195.1255 2470.9 10
208.0969 3896.1 16
210.1124 28380.5 122
228.1229 9347.6 40
236.1274 1746.2 7
237.1358 83008.3 357
238.1436 49566 213
252.1231 4849 20
254.1387 2910.4 12
280.1542 231891.2 999
298.1651 20201.3 87
308.1494 6067.2 26
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