ACCESSION: MSBNK-NaToxAq-NA003036
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2249
CH$NAME: Monocrotaline
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]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]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.626 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1596
MS$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 2.14.1
PK$SPLASH: splash10-00di-3900000000-25c21db097dccc8dc341
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0416 C4H5N+ 1 67.0417 -0.47
67.0541 C5H7+ 1 67.0542 -1.65
68.0495 C4H6N+ 1 68.0495 -0.23
79.0544 C6H7+ 1 79.0542 1.57
80.0495 C5H6N+ 1 80.0495 0.03
82.0652 C5H8N+ 1 82.0651 0.51
91.0543 C7H7+ 1 91.0542 0.37
93.0575 C6H7N+ 1 93.0573 1.83
93.0698 C7H9+ 1 93.0699 -0.9
94.0652 C6H8N+ 1 94.0651 0.33
95.073 C6H9N+ 1 95.073 0.48
96.0809 C6H10N+ 1 96.0808 1.18
103.054 C8H7+ 1 103.0542 -2.32
106.0653 C7H8N+ 1 106.0651 1.61
108.0808 C7H10N+ 1 108.0808 0.39
110.0964 C7H12N+ 1 110.0964 0.05
119.0733 C8H9N+ 1 119.073 3.01
120.0808 C8H10N+ 1 120.0808 0.58
121.0887 C8H11N+ 1 121.0886 0.52
122.0965 C8H12N+ 1 122.0964 0.21
138.0914 C8H12NO+ 1 138.0913 0.48
139.0991 C8H13NO+ 1 139.0992 -0.41
140.1069 C8H14NO+ 1 140.107 -0.41
156.1019 C8H14NO2+ 1 156.1019 0.24
164.107 C10H14NO+ 1 164.107 0.14
184.097 C9H14NO3+ 1 184.0968 1.18
194.1175 C11H16NO2+ 1 194.1176 -0.15
195.1252 C11H17NO2+ 1 195.1254 -1.09
212.1284 C11H18NO3+ 1 212.1281 1.23
237.1358 C13H19NO3+ 1 237.1359 -0.81
238.1444 C13H20NO3+ 1 238.1438 2.6
298.1654 C15H24NO5+ 1 298.1649 1.69
326.1601 C16H24NO6+ 1 326.1598 0.75
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0416 8448.5 107
67.0541 2258.1 28
68.0495 3528.1 44
79.0544 2731.1 34
80.0495 8176.7 103
82.0652 3598.9 45
91.0543 3027.7 38
93.0575 2064.7 26
93.0698 5876.9 74
94.0652 29331 371
95.073 33711.6 427
96.0809 6883.6 87
103.054 1526.5 19
106.0653 3540 44
108.0808 4686.8 59
110.0964 1802.5 22
119.0733 987.2 12
120.0808 78867.1 999
121.0887 75381.1 954
122.0965 13979.4 177
138.0914 21463.6 271
139.0991 5370.4 68
140.1069 2224.6 28
156.1019 6069.2 76
164.107 5959.1 75
184.097 8121.9 102
194.1175 17321.5 219
195.1252 2434 30
212.1284 1430.8 18
237.1358 3476.5 44
238.1444 1229.4 15
298.1654 1834.6 23
326.1601 3550.2 44
//
