ACCESSION: MSBNK-NaToxAq-NA000464
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 30%; 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 111
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 0.865 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$SPLASH: splash10-001r-0491000000-3a6ae5098c39134072c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.065 C6H8N+ 1 94.0651 -1.54
106.0652 C7H8N+ 1 106.0651 0.47
108.0808 C7H10N+ 1 108.0808 0.36
120.0808 C8H10N+ 1 120.0808 0.1
121.0886 C8H11N+ 1 121.0886 0.14
122.0964 C8H12N+ 1 122.0964 -0.21
136.0757 C8H10NO+ 1 136.0757 0.08
138.0913 C8H12NO+ 1 138.0913 0.04
140.1068 C8H14NO+ 1 140.107 -1.08
146.0966 C10H12N+ 1 146.0964 1.33
148.1121 C10H14N+ 1 148.1121 0.09
164.107 C10H14NO+ 1 164.107 0.34
166.0862 C9H12NO2+ 1 166.0863 -0.12
174.0912 C11H12NO+ 1 174.0913 -0.81
180.102 C10H14NO2+ 1 180.1019 0.77
182.1176 C10H16NO2+ 1 182.1176 0.08
184.0967 C9H14NO3+ 1 184.0968 -0.47
192.1019 C11H14NO2+ 1 192.1019 -0.04
194.1176 C11H16NO2+ 1 194.1176 0.26
208.0968 C11H14NO3+ 1 208.0968 -0.32
210.1125 C11H16NO3+ 1 210.1125 0.18
212.1278 C11H18NO3+ 1 212.1281 -1.56
228.123 C11H18NO4+ 1 228.123 0.01
237.136 C13H19NO3+ 1 237.1359 0.4
238.1438 C13H20NO3+ 1 238.1438 0.14
252.1229 C13H18NO4+ 1 252.123 -0.5
254.1382 C13H20NO4+ 1 254.1387 -1.93
280.1544 C15H22NO4+ 1 280.1543 0.25
298.1649 C15H24NO5+ 1 298.1649 0.07
308.1493 C16H22NO5+ 1 308.1492 0.19
326.1599 C16H24NO6+ 1 326.1598 0.25
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
94.065 3872.7 10
106.0652 5073.5 13
108.0808 2326.9 6
120.0808 82523.6 218
121.0886 47765.3 126
122.0964 34462.9 91
136.0757 6972.8 18
138.0913 12550 33
140.1068 3269.2 8
146.0966 2957.6 7
148.1121 7934.1 20
164.107 68358.3 180
166.0862 2136.4 5
174.0912 3633.5 9
180.102 4957.7 13
182.1176 12117 32
184.0967 4505.4 11
192.1019 10179.2 26
194.1176 63216.5 167
208.0968 5892.8 15
210.1125 47549.9 125
212.1278 2586.4 6
228.123 19839 52
237.136 128295.3 338
238.1438 79320.8 209
252.1229 8472.9 22
254.1382 3619.7 9
280.1544 378147.7 999
298.1649 30259.1 79
308.1493 11204.8 29
326.1599 105822.4 279
//
