ACCESSION: MSBNK-NaToxAq-NA000662
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 70%; 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 151
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.964 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1598
MS$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$SPLASH: splash10-001r-0490000000-1b5f3dfb0a67763e6256
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0651 C7H8N+ 1 106.0651 -0.5
108.081 C7H10N+ 1 108.0808 2.49
110.06 C6H8NO+ 1 110.06 -0.71
120.0808 C8H10N+ 1 120.0808 -0.02
121.0886 C8H11N+ 1 121.0886 0.06
122.0963 C8H12N+ 1 122.0964 -0.74
136.0757 C8H10NO+ 1 136.0757 -0.14
138.0913 C8H12NO+ 1 138.0913 -0.09
139.0993 C8H13NO+ 1 139.0992 1.19
146.0968 C10H12N+ 1 146.0964 2.44
148.1122 C10H14N+ 1 148.1121 0.62
164.1069 C10H14NO+ 1 164.107 -0.65
180.102 C10H14NO2+ 1 180.1019 0.27
182.1178 C10H16NO2+ 1 182.1176 1.52
184.0972 C9H14NO3+ 1 184.0968 1.97
192.1021 C11H14NO2+ 1 192.1019 0.97
194.1175 C11H16NO2+ 1 194.1176 -0.3
195.1253 C11H17NO2+ 1 195.1254 -0.61
208.0967 C11H14NO3+ 1 208.0968 -0.45
210.1123 C11H16NO3+ 1 210.1125 -0.74
228.1231 C11H18NO4+ 1 228.123 0.08
237.1359 C13H19NO3+ 1 237.1359 -0.13
238.1436 C13H20NO3+ 1 238.1438 -0.64
252.1236 C13H18NO4+ 1 252.123 2.17
254.1393 C13H20NO4+ 1 254.1387 2.35
280.1542 C15H22NO4+ 1 280.1543 -0.48
298.165 C15H24NO5+ 1 298.1649 0.38
308.1492 C16H22NO5+ 1 308.1492 -0.12
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
106.0651 2124.7 12
108.081 1730.8 10
110.06 1806.8 10
120.0808 39535.3 228
121.0886 23240 134
122.0963 16032.6 92
136.0757 2189.2 12
138.0913 6430.6 37
139.0993 1685.7 9
146.0968 1292.7 7
148.1122 2617.2 15
164.1069 31693.5 183
180.102 2427.7 14
182.1178 3911.2 22
184.0972 2263.2 13
192.1021 4052 23
194.1175 32934.7 190
195.1253 1293.5 7
208.0967 3689.3 21
210.1123 20193.4 116
228.1231 7943.6 45
237.1359 58626.8 339
238.1436 39529.7 228
252.1236 2807.4 16
254.1393 1832.2 10
280.1542 172574 999
298.165 13610 78
308.1492 4841.3 28
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