ACCESSION: MSBNK-MSSJ-MSJ02616
RECORD_TITLE: Metosulam; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 418.013808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900100000-fb2d4ecf38ebcfa0b3b6
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  140.0265 59 [C7H8ClN-H]+ 140.026157 0(2.45) ClC=1C(N)=CC=CC1C True
  173.987 104 [C7H7Cl2N-H]+ 173.987186 0(1.07) ClC1=CC=C(C(Cl)=C1N)C True
  174.995 999 [C7H7Cl2N]+ 174.995011 0(0.06) ClC1=CC=C(C(Cl)=C1N)C False
  189.9823 107 [C6H6ClNO2S-H]+ 189.9724 0.01(52.11) O=S(=O)NC=1C=CC=CC1Cl True
  228.0312 55 [C7H8N4O3S]+ 228.031159 0(0.18) O=SC=1N=C2N=C(OC)C=C(OC)N2N1 False
  418.0142 148 [C14H13Cl2N5O4S+H]+ 418.013807 0(0.94) O=S(=O)(NC=1C(Cl)=CC=C(C1Cl)C)C=2N=C3N=C(OC)C=C(OC)N3N2 True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  140.0265 3.6 59
  173.987 6.4 104
  174.995 61.8 999
  189.9823 6.6 107
  228.0312 3.4 55
  354.0515 4.9 79
  418.0142 9.1 148
//