ACCESSION: MSBNK-NaToxAq-NA000513
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 121
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 HCD
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 0.930 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$SPLASH: splash10-00fr-1934000000-2976cc8bf195c30d6475
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0416 C4H5N+ 1 67.0417 -0.65
80.0494 C5H6N+ 1 80.0495 -0.61
93.0699 C7H9+ 1 93.0699 0.66
94.0652 C6H8N+ 1 94.0651 0.48
95.073 C6H9N+ 1 95.073 0.04
96.0808 C6H10N+ 1 96.0808 0.63
106.0649 C7H8N+ 1 106.0651 -2.12
108.081 C7H10N+ 1 108.0808 1.83
120.0808 C8H10N+ 1 120.0808 0.54
121.0887 C8H11N+ 1 121.0886 0.48
122.0964 C8H12N+ 1 122.0964 -0.27
136.0758 C8H10NO+ 1 136.0757 0.91
138.0914 C8H12NO+ 1 138.0913 0.1
139.0992 C8H13NO+ 1 139.0992 0.52
140.1069 C8H14NO+ 1 140.107 -0.69
156.1022 C8H14NO2+ 1 156.1019 1.77
164.1071 C10H14NO+ 1 164.107 0.38
182.1171 C10H16NO2+ 1 182.1176 -2.25
184.0971 C9H14NO3+ 1 184.0968 1.54
192.1015 C11H14NO2+ 1 192.1019 -1.85
194.1176 C11H16NO2+ 1 194.1176 0.45
195.1253 C11H17NO2+ 1 195.1254 -0.65
210.1126 C11H16NO3+ 1 210.1125 0.72
212.1284 C11H18NO3+ 1 212.1281 1.36
228.1232 C11H18NO4+ 1 228.123 0.78
237.136 C13H19NO3+ 1 237.1359 0.21
238.144 C13H20NO3+ 1 238.1438 0.92
252.1239 C13H18NO4+ 1 252.123 3.58
254.1383 C13H20NO4+ 1 254.1387 -1.53
280.1544 C15H22NO4+ 1 280.1543 0.08
298.1654 C15H24NO5+ 1 298.1649 1.52
326.16 C16H24NO6+ 1 326.1598 0.54
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
67.0416 2551 18
80.0494 1237.7 9
93.0699 1656.6 12
94.0652 16928.7 123
95.073 13606.2 99
96.0808 2068 15
106.0649 2399 17
108.081 2839.8 20
120.0808 52902.7 385
121.0887 120642.9 880
122.0964 17170.6 125
136.0758 1357.3 9
138.0914 23381.7 170
139.0992 3264.3 23
140.1069 3042.7 22
156.1022 2802.2 20
164.1071 17845.9 130
182.1171 1706.1 12
184.0971 6881.2 50
192.1015 1729.5 12
194.1176 31117.5 226
195.1253 6048.8 44
210.1126 5307.5 38
212.1284 2037 14
228.1232 2485.6 18
237.136 58249.2 424
238.144 10745.8 78
252.1239 1783.5 13
254.1383 3974.2 28
280.1544 26464.9 193
298.1654 8522.6 62
326.16 136956.7 999
//
