ACCESSION: MSBNK-NaToxAq-NA000564
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 50%; 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 131
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 0.963 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1597
MS$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$SPLASH: splash10-001r-0490000000-1eac6aeeaff6c2e39a21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.065 C6H8N+ 1 94.0651 -1.41
106.065 C7H8N+ 1 106.0651 -1.18
108.0807 C7H10N+ 1 108.0808 -0.38
110.0602 C6H8NO+ 1 110.06 1.36
120.0808 C8H10N+ 1 120.0808 -0.02
121.0886 C8H11N+ 1 121.0886 0.12
122.0963 C8H12N+ 1 122.0964 -0.68
136.0758 C8H10NO+ 1 136.0757 0.8
136.1121 C9H14N+ 1 136.1121 0.52
138.0913 C8H12NO+ 1 138.0913 0.06
139.0992 C8H13NO+ 1 139.0992 0.36
140.1071 C8H14NO+ 1 140.107 1.09
146.0962 C10H12N+ 1 146.0964 -1.77
148.1121 C10H14N+ 1 148.1121 0.08
164.1069 C10H14NO+ 1 164.107 -0.42
166.0864 C9H12NO2+ 1 166.0863 0.74
180.1018 C10H14NO2+ 1 180.1019 -0.35
182.1176 C10H16NO2+ 1 182.1176 -0.01
184.0969 C9H14NO3+ 1 184.0968 0.54
192.1023 C11H14NO2+ 1 192.1019 1.89
194.1176 C11H16NO2+ 1 194.1176 0.06
195.125 C11H17NO2+ 1 195.1254 -1.89
208.0972 C11H14NO3+ 1 208.0968 2.03
210.1124 C11H16NO3+ 1 210.1125 -0.23
228.123 C11H18NO4+ 1 228.123 -0.22
237.1359 C13H19NO3+ 1 237.1359 -0.17
238.1437 C13H20NO3+ 1 238.1438 -0.23
252.1226 C13H18NO4+ 1 252.123 -1.56
254.1385 C13H20NO4+ 1 254.1387 -0.69
280.1543 C15H22NO4+ 1 280.1543 -0.27
298.165 C15H24NO5+ 1 298.1649 0.45
308.1499 C16H22NO5+ 1 308.1492 2.01
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
94.065 1295.6 6
106.065 2654.9 13
108.0807 1460.6 7
110.0602 2055.8 10
120.0808 40619.7 205
121.0886 24474.8 123
122.0963 17033.6 86
136.0758 3550.1 17
136.1121 1486 7
138.0913 8384.4 42
139.0992 1306.9 6
140.1071 2011.2 10
146.0962 1543 7
148.1121 3828.4 19
164.1069 34984.3 176
166.0864 1398.2 7
180.1018 2583.1 13
182.1176 5241.6 26
184.0969 2475.8 12
192.1023 4610.3 23
194.1176 33505.7 169
195.125 1455 7
208.0972 3240.6 16
210.1124 25870.6 130
228.123 8677 43
237.1359 67937.2 343
238.1437 42476.8 214
252.1226 3146.4 15
254.1385 2169.1 10
280.1543 197685.3 999
298.165 15424.4 77
308.1499 6089.1 30
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