ACCESSION: MSBNK-NaToxAq-NA000514
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 45%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001r-0590000000-3b7551c38bc00d770739
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 0.81
103.0543 C8H7+ 1 103.0542 0.9
105.07 C8H9+ 1 105.0699 1.33
106.0652 C7H8N+ 1 106.0651 0.68
108.0808 C7H10N+ 1 108.0808 0.28
110.06 C6H8NO+ 1 110.06 0.08
118.0651 C8H8N+ 1 118.0651 0.13
120.0809 C8H10N+ 1 120.0808 0.79
121.0887 C8H11N+ 1 121.0886 0.67
122.0965 C8H12N+ 1 122.0964 0.3
123.1044 C8H13N+ 1 123.1043 1.02
136.0757 C8H10NO+ 1 136.0757 0.24
136.112 C9H14N+ 1 136.1121 -0.61
138.0914 C8H12NO+ 1 138.0913 0.54
139.0995 C8H13NO+ 1 139.0992 2.17
140.107 C8H14NO+ 1 140.107 -0.25
146.0965 C10H12N+ 1 146.0964 0.57
148.1122 C10H14N+ 1 148.1121 1.06
153.0784 C8H11NO2+ 1 153.0784 -0.24
156.1019 C8H14NO2+ 1 156.1019 -0.18
164.1071 C10H14NO+ 1 164.107 0.57
166.0866 C9H12NO2+ 1 166.0863 1.99
174.0916 C11H12NO+ 1 174.0913 1.32
180.1019 C10H14NO2+ 1 180.1019 0.2
182.1176 C10H16NO2+ 1 182.1176 0.52
184.0968 C9H14NO3+ 1 184.0968 -0.03
192.102 C11H14NO2+ 1 192.1019 0.53
194.1177 C11H16NO2+ 1 194.1176 0.68
195.1257 C11H17NO2+ 1 195.1254 1.62
208.097 C11H14NO3+ 1 208.0968 0.73
210.1125 C11H16NO3+ 1 210.1125 0.29
212.128 C11H18NO3+ 1 212.1281 -0.65
222.1127 C12H16NO3+ 1 222.1125 1.03
228.1231 C11H18NO4+ 1 228.123 0.44
236.1282 C13H18NO3+ 1 236.1281 0.27
237.1361 C13H19NO3+ 1 237.1359 0.66
238.1439 C13H20NO3+ 1 238.1438 0.34
252.1231 C13H18NO4+ 1 252.123 0.07
254.1387 C13H20NO4+ 1 254.1387 0.09
270.134 C13H20NO5+ 1 270.1336 1.6
280.1544 C15H22NO4+ 1 280.1543 0.4
282.1691 C15H24NO4+ 1 282.17 -3.04
298.1651 C15H24NO5+ 1 298.1649 0.8
308.1495 C16H22NO5+ 1 308.1492 0.9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
94.0652 7222.2 12
103.0543 1301 2
105.07 1522.1 2
106.0652 9740 16
108.0808 5427.8 9
110.06 4845.2 8
118.0651 2190.5 3
120.0809 126576.7 218
121.0887 74591.1 128
122.0965 47446.9 82
123.1044 1172.5 2
136.0757 9987.7 17
136.112 3406 5
138.0914 19959.3 34
139.0995 5278.6 9
140.107 5371.2 9
146.0965 6786.5 11
148.1122 14357.5 24
153.0784 4682.6 8
156.1019 1323.2 2
164.1071 107401.3 185
166.0866 3959.3 6
174.0916 6536.8 11
180.1019 7271.6 12
182.1176 16361.2 28
184.0968 6536.5 11
192.102 14205.8 24
194.1177 109232.6 188
195.1257 4804 8
208.097 10441.5 18
210.1125 70828.5 122
212.128 2773.5 4
222.1127 1710.9 2
228.1231 28839.6 49
236.1282 3825.6 6
237.1361 201716.6 348
238.1439 123802.6 214
252.1231 12664.2 21
254.1387 6874.6 11
270.134 1666.7 2
280.1544 577887.7 999
282.1691 2487.5 4
298.1651 50275.1 86
308.1495 15741.6 27
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