ACCESSION: MSBNK-MSSJ-MSJ00839
RECORD_TITLE: Trigonelline; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.11.17
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: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Trigonelline
CH$COMPOUND_CLASS: Alkaloid
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.04768
CH$SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
CH$IUPAC: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
CH$LINK: CAS 535-83-1
CH$LINK: CHEBI 18123
CH$LINK: CHEMSPIDER 5369
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5570

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 138.05495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ug3-9000000000-eeda647076430e43219a
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  44.9969 [CHO2]+ 44.997105 4.56 O=C[O-] False
  78.0338 [C5H6N-2H]+ 78.033827 0.35 C=1C=C[NH+]=CC1 False
  79.0417 [C5H6N-H]+ 79.041652 0.6 C=1C=C[NH+]=CC1 True
  92.0494 [C6H8N-2H]+ 92.049475 0.82 C=1C=C[N+](=CC1)C False
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  27.0227 0.29972 407
  28.0179 0.03837 52
  39.0228 0.73508 999
  40.0306 0.05666 77
  41.0385 0.53509 727
  42.0337 0.46338 630
  44.9969 0.03601 49
  50.0151 0.05311 72
  51.0229 0.42149 573
  52.0306 0.54443 740
  53.0385 0.49436 672
  65.0386 0.66639 906
  66.034 0.24057 327
  66.046 0.17914 243
  67.0418 0.11818 161
  67.0537 0.06456 88
  78.0338 0.3157 429
  79.0417 0.34825 473
  80.0494 0.07713 105
  92.0494 0.22484 306
  93.0572 0.12258 167
  94.065 0.08546 116
//