ACCESSION: MSBNK-MSSJ-MSJ02582
RECORD_TITLE: Naptalam; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 60V
DATE: 2023.04.05
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$NAME: Naptalam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₃NO₃
CH$EXACT_MASS: 291.089543
CH$SMILES: C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O
CH$IUPAC: InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
CH$LINK: CAS 132-66-1
CH$LINK: CHEMSPIDER 8275
CH$LINK: INCHIKEY JXTHEWSKYLZVJC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8594

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 28.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 290.082266
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-6900000000-a6cdf1bcc324d951be23
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9985 686 [CH3NO-3H]- 41.998539 0(0.92) O=CN True
  77.0399 174 [C6H6-H]- 77.039675 0(2.92) C=1C=CC=CC1 True
  140.0492 107 [C10H9N-3H]- 140.050575 0.001(9.82) NC1=CC=CC=2C=CC=CC12 True
  142.0664 999 [C10H9N-H]- 142.066225 0(1.23) NC1=CC=CC=2C=CC=CC12 True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.9985 0.5 686
  77.0399 0.1 174
  115.0544 0.0 58
  140.0492 0.1 107
  142.0664 0.7 999
//