ACCESSION: MSBNK-NaToxAq-NA000706
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-001r-0590000000-d61b44771fe60df8c46a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0653 C6H8N+ 1 94.0651 1.7
105.0699 C8H9+ 1 105.0699 0.18
106.0652 C7H8N+ 1 106.0651 0.54
108.0809 C7H10N+ 1 108.0808 1.43
110.06 C6H8NO+ 1 110.06 0.01
120.0809 C8H10N+ 1 120.0808 1
121.0887 C8H11N+ 1 121.0886 0.82
122.0965 C8H12N+ 1 122.0964 0.46
123.1043 C8H13N+ 1 123.1043 0.18
136.0759 C8H10NO+ 1 136.0757 1.52
138.0914 C8H12NO+ 1 138.0913 0.7
139.0994 C8H13NO+ 1 139.0992 1.34
140.1072 C8H14NO+ 1 140.107 1.21
148.1122 C10H14N+ 1 148.1121 0.52
150.015 C2H4N3O5+ 1 150.0145 2.75
164.1071 C10H14NO+ 1 164.107 0.85
180.1021 C10H14NO2+ 1 180.1019 0.88
182.1177 C10H16NO2+ 1 182.1176 0.94
184.0969 C9H14NO3+ 1 184.0968 0.3
192.1021 C11H14NO2+ 1 192.1019 0.79
194.1177 C11H16NO2+ 1 194.1176 0.7
195.1255 C11H17NO2+ 1 195.1254 0.71
208.0969 C11H14NO3+ 1 208.0968 0.32
210.1125 C11H16NO3+ 1 210.1125 0.17
228.1231 C11H18NO4+ 1 228.123 0.34
236.1282 C13H18NO3+ 1 236.1281 0.29
237.1361 C13H19NO3+ 1 237.1359 0.68
238.1438 C13H20NO3+ 1 238.1438 0.23
252.1231 C13H18NO4+ 1 252.123 0.08
254.1386 C13H20NO4+ 1 254.1387 -0.14
280.1545 C15H22NO4+ 1 280.1543 0.43
298.1651 C15H24NO5+ 1 298.1649 0.72
308.1495 C16H22NO5+ 1 308.1492 0.89
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
94.0653 7455.2 12
105.0699 1394.2 2
106.0652 8000.6 13
108.0809 4859.5 8
110.06 5857.6 10
120.0809 137328.5 235
121.0887 83296.3 142
122.0965 60374.6 103
123.1043 1844.7 3
136.0759 9192.4 15
138.0914 22566.9 38
139.0994 5654.7 9
140.1072 6474.4 11
148.1122 15764.8 27
150.015 1021.4 1
164.1071 115228 197
180.1021 9748 16
182.1177 20283 34
184.0969 7127.7 12
192.1021 13469.8 23
194.1177 119111.9 204
195.1255 5495.2 9
208.0969 11358.3 19
210.1125 66438.6 114
228.1231 29284.7 50
236.1282 2964.2 5
237.1361 205288.5 352
238.1438 129962.9 223
252.1231 13468.7 23
254.1386 8267.4 14
280.1545 581962.6 999
298.1651 53711.3 92
308.1495 18391.4 31
//
