ACCESSION: MSBNK-NaToxAq-NA000612
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 55%; 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 141

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 0.955 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1595
MS$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$SPLASH: splash10-001r-0590000000-f89a1a49a90abf99f94d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 0.1
  96.0809 C6H10N+ 1 96.0808 1.79
  103.0543 C8H7+ 1 103.0542 1.14
  105.0702 C8H9+ 1 105.0699 2.65
  106.0651 C7H8N+ 1 106.0651 0.1
  108.0808 C7H10N+ 1 108.0808 0.08
  110.06 C6H8NO+ 1 110.06 -0.25
  118.0652 C8H8N+ 1 118.0651 0.73
  120.0808 C8H10N+ 1 120.0808 0.29
  121.0886 C8H11N+ 1 121.0886 0.12
  122.0964 C8H12N+ 1 122.0964 -0.3
  136.0757 C8H10NO+ 1 136.0757 0.04
  138.0913 C8H12NO+ 1 138.0913 0.01
  139.0992 C8H13NO+ 1 139.0992 0.11
  140.107 C8H14NO+ 1 140.107 0.3
  146.0962 C10H12N+ 1 146.0964 -1.44
  148.1122 C10H14N+ 1 148.1121 0.53
  153.0783 C8H11NO2+ 1 153.0784 -0.61
  156.1017 C8H14NO2+ 1 156.1019 -1.52
  164.107 C10H14NO+ 1 164.107 0.01
  166.0863 C9H12NO2+ 1 166.0863 0.05
  174.0914 C11H12NO+ 1 174.0913 0.45
  180.1021 C10H14NO2+ 1 180.1019 1.02
  182.1175 C10H16NO2+ 1 182.1176 -0.15
  184.0969 C9H14NO3+ 1 184.0968 0.4
  192.102 C11H14NO2+ 1 192.1019 0.35
  194.1176 C11H16NO2+ 1 194.1176 0.2
  195.1254 C11H17NO2+ 1 195.1254 -0.04
  208.0968 C11H14NO3+ 1 208.0968 0.13
  210.1124 C11H16NO3+ 1 210.1125 -0.1
  212.1284 C11H18NO3+ 1 212.1281 1.2
  228.1231 C11H18NO4+ 1 228.123 0.17
  236.1282 C13H18NO3+ 1 236.1281 0.45
  237.136 C13H19NO3+ 1 237.1359 0.06
  238.1437 C13H20NO3+ 1 238.1438 -0.26
  252.1228 C13H18NO4+ 1 252.123 -0.89
  254.1385 C13H20NO4+ 1 254.1387 -0.88
  280.1542 C15H22NO4+ 1 280.1543 -0.31
  298.1649 C15H24NO5+ 1 298.1649 -0.08
  308.1493 C16H22NO5+ 1 308.1492 0.12
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  94.0651 8497.7 13
  96.0809 1082.4 1
  103.0543 2511 4
  105.0702 2027 3
  106.0651 9889.7 16
  108.0808 6327.8 10
  110.06 6142.2 10
  118.0652 2717.3 4
  120.0808 141648.2 231
  121.0886 81687.8 133
  122.0964 57688.3 94
  136.0757 7736.5 12
  138.0913 23827.8 38
  139.0992 4884.3 7
  140.107 5926.7 9
  146.0962 5611.2 9
  148.1122 15709.5 25
  153.0783 3960.9 6
  156.1017 2612.2 4
  164.107 116792.5 190
  166.0863 2831.8 4
  174.0914 6753.9 11
  180.1021 8752.4 14
  182.1175 19724.9 32
  184.0969 7814.1 12
  192.102 17597.4 28
  194.1176 117234.1 191
  195.1254 5037.5 8
  208.0968 9509.7 15
  210.1124 79943.8 130
  212.1284 3002.3 4
  228.1231 29836.4 48
  236.1282 3688.2 6
  237.136 215853.2 352
  238.1437 138419.7 226
  252.1228 14797.4 24
  254.1385 9456 15
  280.1542 611302.5 999
  298.1649 56694.3 92
  308.1493 17594.2 28
//