ACCESSION: MSBNK-NaToxAq-NA000661
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 85%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-00di-8900000000-fe30c9d62f2baa38dfa6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0415 C4H5N+ 1 67.0417 -1.97
68.0494 C4H6N+ 1 68.0495 -0.47
80.0494 C5H6N+ 1 80.0495 -1.22
82.065 C5H8N+ 1 82.0651 -1.82
93.0574 C6H7N+ 1 93.0573 1.06
94.0651 C6H8N+ 1 94.0651 -0.3
95.073 C6H9N+ 1 95.073 0.09
96.0806 C6H10N+ 1 96.0808 -1.6
106.0654 C7H8N+ 1 106.0651 2.52
108.0804 C7H10N+ 1 108.0808 -3.44
120.0807 C8H10N+ 1 120.0808 -0.66
121.0885 C8H11N+ 1 121.0886 -0.57
122.0965 C8H12N+ 1 122.0964 0.32
138.0917 C8H12NO+ 1 138.0913 2.67
156.1016 C8H14NO2+ 1 156.1019 -1.95
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
67.0415 3302.2 174
68.0494 1977.2 104
80.0494 3427.4 181
82.065 1346.9 71
93.0574 1447.7 76
94.0651 12077.9 639
95.073 5778 305
96.0806 2207.7 116
106.0654 1618.7 85
108.0804 1251.1 66
120.0807 18864.2 999
121.0885 5438 287
122.0965 3586.9 189
138.0917 2666.7 141
156.1016 1740.1 92
//