ACCESSION: MSBNK-MSSJ-MSJ02627
RECORD_TITLE: Metosulam; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 60V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Metosulam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₁₃Cl₂N₅O₄S
CH$EXACT_MASS: 417.00653
CH$SMILES: CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl
CH$IUPAC: InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
CH$LINK: CAS 139528-85-1
CH$LINK: CHEMSPIDER 77938
CH$LINK: INCHIKEY VGHPMIFEKOFHHQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:86422

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 30.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 415.999253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03xr-4900000000-3d0da5d0df2b973ec670
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0146 285 [CH4N2-3H]- 41.014522 0(1.89) N=CN True
  65.0145 82 [C3H6N2-5H]- 65.014524 0(0.37) N=CNC=C True
  65.9992 263 [C3H5NO-5H]- 65.99854 0.001(9.99) N=CC=CO True
  66.0097 596 [C2H3N3-3H]- 66.009773 0(1.11) N=1C=NNC1 True
  78.0225 119 [C4H6N2-4H]- 78.022349 0(1.94) N1=CC=CNC1 False
  93.0096 53 [C4H8N2O-7H]- 93.009433 0(1.8) N=CNC(OC)=C True
  109.0049 58 [C4H6N2O2-5H]- 109.004354 0.001(5.01) OC1=NCNC(O)=C1 True
  123.02 146 [C5H8N2O2-5H]- 123.020002 0(0.02) OC1=NCNC(OC)=C1 True
  134.0239 80 [C5H4N4O-2H]- 134.023412 0(3.64) OC1=CC=NC2=NC=NN21 False
  135.0314 184 [C5H4N4O-H]- 135.031237 0(1.21) OC1=CC=NC2=NC=NN21 True
  163.0266 248 [C6H6N4O2-3H]- 163.026146 0(2.79) OC1=NC2=NC=NN2C(OC)=C1 True
  164.034 999 [C6H6N4O2-2H]- 164.033971 0(0.18) OC1=NC2=NC=NN2C(OC)=C1 False
  179.0574 265 [C7H8N4O2-H]- 179.057451 0(0.29) N=1C=NN2C1N=C(OC)C=C2OC True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.0146 1.8 285
  65.0145 0.5 82
  65.9992 1.7 263
  66.0097 3.7 596
  78.0225 0.7 119
  93.0096 0.3 53
  107.0124 0.9 143
  109.0049 0.4 58
  111.0681 1.4 221
  122.0121 0.6 103
  123.02 0.9 146
  134.0239 0.5 80
  135.0314 1.2 184
  136.0392 0.6 103
  163.0266 1.6 248
  164.034 6.3 999
  179.0574 1.7 265
//